IngredientID 7784

6-methylindole

C9H9N

Relationship Network

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Herb: 4Ingredient: 1Target: 2Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7784
Core Entity Id: 11828
Source Entity Count: 1
Preferred Name: 6-methylindole
Name En
Pubchem Id: 137928
Smiles Canonical: CC1=CC2=C(C=C1)C=CN2
Molecular Formula: C9H9N
Molecular Weight: 131.1780
Inchikey: ONYNOPPOVKYGRS-UHFFFAOYSA-N
Inchi: InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3
Isomeric Smiles: CC1=CC2=C(C=C1)C=CN2
Cas Id: 555208
Ob Score: 54.3488
Mol Logp: 2.4763
Num H Donors: 1
Num H Acceptors: 0
Num Rotatable Bonds: 0
Drug Likeness: 0.5650
Polar Surface Area: 15.7900
Molecular Volume: 107.7000
Alogp: 2.6090

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

6-Methyl indole

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

6-Methylindole

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

6-Methylindole

Role

preferred

Source

TCMBank

Preferred

Yes

Name

6-methylindole

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

6-methylindole

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1H-Indole, 6-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

1H-Indole, 6-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

1H-indole, 6-methyl-

Role

alias

Source

TCMBank

Preferred

Name

246328_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

3420-02-8

Role

alias

Source

HERB_v2

Preferred

Name

3420-02-8

Role

alias

Source

itcmdb_public

Preferred

Name

3420-02-8

Role

alias

Source

TCMBank

Preferred

Name

3420/2/8

Role

alias

Source

TCMBank

Preferred

Name

420M028

Role

alias

Source

TCMBank

Preferred

Name

6-Methyl indole

Role

alias

Source

TCMBank

Preferred

Name

6-Methyl indole

Role

alias

Source

HERB_v2

Preferred

Name

6-Methyl indole

Role

alias

Source

itcmdb_public

Preferred

Name

6-Methyl-1H-indole

Role

alias

Source

itcmdb_public

Preferred

Name

6-Methyl-1H-indole

Role

alias

Source

HERB_v2

Preferred

Name

6-Methyl-H-indole

Role

alias

Source

itcmdb_public

Preferred

Name

6-Methyl-H-indole

Role

alias

Source

HERB_v2

Preferred

Name

6-Methylindole, 97%

Role

alias

Source

TCMBank

Preferred

Name

6-methyl-1H-indole

Role

alias

Source

TCMBank

Preferred

Name

AC-7335

Role

alias

Source

TCMBank

Preferred

Name

AC1L3BOM

Role

alias

Source

TCMBank

Preferred

Name

AC1Q2O6N

Role

alias

Source

TCMBank

Preferred

Name

ACMC-1COKR

Role

alias

Source

TCMBank

Preferred

Name

ACN-S002830

Role

alias

Source

TCMBank

Preferred

Name

ACN-S003227

Role

alias

Source

TCMBank

Preferred

Name

ACT07062

Role

alias

Source

TCMBank

Preferred

Name

AJ-33556

Role

alias

Source

TCMBank

Preferred

Name

AK-16454

Role

alias

Source

TCMBank

Preferred

Name

AKOS004116725

Role

alias

Source

TCMBank

Preferred

Name

ALBB-005930

Role

alias

Source

TCMBank

Preferred

Name

AM803731

Role

alias

Source

TCMBank

Preferred

Name

AN-9082

Role

alias

Source

TCMBank

Preferred

Name

ANW-13824

Role

alias

Source

TCMBank

Preferred

Name

CJ-07762

Role

alias

Source

TCMBank

Preferred

Name

CM-222

Role

alias

Source

TCMBank

Preferred

Name

CS-W007349

Role

alias

Source

TCMBank

Preferred

Name

CTK3J1428

Role

alias

Source

TCMBank

Preferred

Name

DB-007180

Role

alias

Source

TCMBank

Preferred

Name

DTXSID00187789

Role

alias

Source

TCMBank

Preferred

Name

EN300-39430

Role

alias

Source

TCMBank

Preferred

Name

FT-0601223

Role

alias

Source

TCMBank

Preferred

Name

FT-0621238

Role

alias

Source

TCMBank

Preferred

Name

I14-1268

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H

Role

alias

Source

TCMBank

Preferred

Name

Indole, 6-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

Indole, 6-methyl-

Role

alias

Source

TCMBank

Preferred

Name

Indole, 6-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

KB-45734

Role

alias

Source

TCMBank

Preferred

Name

KS-00000F8N

Role

alias

Source

TCMBank

Preferred

Name

KS-00003QP9

Role

alias

Source

TCMBank

Preferred

Name

KSC491I2R

Role

alias

Source

TCMBank

Preferred

Name

M-4752

Role

alias

Source

TCMBank

Preferred

Name

M1430

Role

alias

Source

TCMBank

Preferred

Name

M2330

Role

alias

Source

TCMBank

Preferred

Name

MCULE-1566062876

Role

alias

Source

TCMBank

Preferred

Name

MFCD00005682

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00005682

Role

alias

Source

TCMBank

Preferred

Name

MFCD00005682

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-016-633-519

Role

alias

Source

TCMBank

Preferred

Name

ONYNOPPOVKYGRS-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

PB25888

Role

alias

Source

TCMBank

Preferred

Name

PS-4226

Role

alias

Source

TCMBank

Preferred

Name

PubChem7240

Role

alias

Source

TCMBank

Preferred

Name

QTM6OJZ56S

Role

alias

Source

HERB_v2

Preferred

Name

QTM6OJZ56S

Role

alias

Source

itcmdb_public

Preferred

Name

RP19968

Role

alias

Source

TCMBank

Preferred

Name

RTC-020192

Role

alias

Source

TCMBank

Preferred

Name

SBB047999

Role

alias

Source

TCMBank

Preferred

Name

SC-03607

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL11994

Role

alias

Source

TCMBank

Preferred

Name

ST2412441

Role

alias

Source

TCMBank

Preferred

Name

ST50946571

Role

alias

Source

TCMBank

Preferred

Name

STK503629

Role

alias

Source

TCMBank

Preferred

Name

TC-020192

Role

alias

Source

TCMBank

Preferred

Name

TRA0073500

Role

alias

Source

TCMBank

Preferred

Name

VI30339

Role

alias

Source

TCMBank

Preferred

Name

Z1245537938

Role

alias

Source

TCMBank

Preferred

Name

ZINC02141020

Role

alias

Source

TCMBank

Preferred

Name

ZINC2141020

Role

alias

Source

TCMBank

Preferred

Name

肉苁蓉

Role

TCM_name

Source

TCMBank

Preferred

Name

ROU CONG RONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Desertliving Cistanche

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

6-Methyl indole1H-Indole, 6-methyl-246328_ALDRICH3420-02-83420/2/8420M0286-Methyl-1H-indole6-Methyl-H-indole6-Methylindole, 97%AC-7335AC1L3BOMAC1Q2O6NACMC-1COKRACN-S002830ACN-S003227ACT07062AJ-33556AK-16454AKOS004116725ALBB-005930AM803731AN-9082ANW-13824CJ-07762CM-222CS-W007349CTK3J1428DB-007180DTXSID00187789EN300-39430FT-0601223FT-0621238I14-1268InChI=1/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1HIndole, 6-methyl-KB-45734KS-00000F8NKS-00003QP9KSC491I2RM-4752M1430M2330MCULE-1566062876MFCD00005682MolPort-016-633-519ONYNOPPOVKYGRS-UHFFFAOYSA-NPB25888PS-4226PubChem7240QTM6OJZ56SRP19968RTC-020192SBB047999SC-03607SCHEMBL11994ST2412441ST50946571STK503629TC-020192TRA0073500VI30339Z1245537938ZINC02141020ZINC2141020肉苁蓉ROU CONG RONGDesertliving Cistanche

Cross References

Trusted external identifiers retained for this final record.

Cas

3420-02-8

Herb

HBIN012569

Npass

NPC52256

Tcmid

14517

Tcmsp

MOL008629

Sym Map

SMIT09884SMIT16648

Pub Chem

137928

Tcmbank

TCMBANKIN033574TCMBANKIN052403

Etcm Ingredient

6-Methyl indole

Itcmdb Generated

ITX-INGREDIENT-8B17FA67E127ITX-INGREDIENT-7D61A7243E26

Attributes

Merged source attributes and domain-specific metadata.

2.64643

2.82688

2.87053

Bic

0.6616

Cic

0.67548

Phi

1.03716

Sic

0.79665

Log D

2.609

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.609

Chi 0

6.97469

Chi 1

4.86017

Chi 2

4.36928

In Ch I

InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3

Mol Wt

131.178

Pmi X

19.7423

Cas Id

555208

Energy

37.85

Sc 3 C

Sc 3 P

Smiles

CC1=CC2=C(C=C1)C=CN2

Zagreb

Chi 3 C

0.622

Chi 3 P

3.55187

Chi V 0

5.88675

Chi V 1

3.39871

Chi V 2

2.56837

Kappa 1

6.69421

Kappa 2

2.55999

Kappa 3

1.24099

Mol Log P

2.476319999999999

Sc 3 Ch

Version

v1,v2

Alog P Mr

42.185

Chi 3 Ch

Dipole X

0.04857

Dipole Y

-0.01779

Dipole Z

0.00002

Iac Mean

1.24484

In Ch Ikey

ONYNOPPOVKYGRS-UHFFFAOYSA-N

Is Chiral

Ob Score

54.34880554.3488050754.349

Suppress

Tcm Name

肉苁蓉

Admet Bbb

0.414

Chi V 3 C

0.32216

Chi V 3 P

1.71052

Es Sum D O

Es Sum T N

E Adj Equ

97.7664

E Adj Mag

147.207

Hba Count

Hbd Count

Iac Total

23.652

Jurs Rasa

0.89866

Jurs Rncg

0.46272

Jurs Rncs

13.258

Jurs Rpcg

Jurs Rpcs

6.76273

Jurs Rpsa

0.10133

Jurs Sasa

282.738

Jurs Tasa

254.086

Jurs Tpsa

28.6521

Num Atoms

Num Bonds

Num Rings

Shadow Xy

40.1768

Shadow Xz

25.7572

Shadow Yz

16.1556

Shadow Nu

2.7658

Tcm Name2

ROU CONG RONG

V Adj Equ

76.0167

V Adj Mag

98.1075

Mol2 Path

/TCM_database/2003_3d_all/5719.mol2

Reference

Chi V 3 Ch

Dipole Mag

0.05173

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

5.53768

Kappa 2 Am

1.87291

Kappa 3 Am

0.8345

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

10.435

Es Sum Aa Nh

3.16

Es Sum Aaa C

2.505

Es Sum Aas C

1.3

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

2.097

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-269.212

Jurs Dpsa 3

17.7017

Jurs Fnsa 1

0.97608

Jurs Fnsa 2

-0.55863

Jurs Fnsa 3

-0.06199

Jurs Fpsa 1

0.02391

Jurs Fpsa 2

0.00062

Jurs Fpsa 3

0.00062

Jurs Pnsa 1

275.975

Jurs Pnsa 2

-157.945

Jurs Pnsa 3

-17.525

Jurs Ppsa 1

6.76273

Jurs Ppsa 3

0.17667

Jurs Wnsa 1

78.0285

Jurs Wnsa 2

-44.6569

Jurs Wnsa 3

-4.95499

Jurs Wpsa 1

1.91207

Jurs Wpsa 3

0.04995

Num Pi Bonds

Tcm Name En

Desertliving Cistanche

Admet Psa 2 D

15.055

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.609

Admet Ext Ppb

-1.10732

Drug Likeness

0.565

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

1.72377

Shadow Xyfrac

0.68684

Shadow Xzfrac

0.80555

Shadow Yzfrac

0.76388

Strain Energy

18.84

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

131.073

Molecular Sasa

303.664

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.404

Shadow Ylength

6.22016

Shadow Zlength

3.40009

Admet Bbb Level

Isomeric Smiles

CC1=CC2=C(C=C1)C=CN2

Molecular Savol

267.051

Molecule Weight

131.19

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.3257

Admet Solubility

-3.391

Canonical Smiles

CC1=CC2=C(C=C1)C=CN2

Herb Alias Names

6-Methyl-1H-indole3420-02-81H-Indole, 6-methyl-6-Methyl indoleMFCD000056826-Methyl-H-indoleIndole, 6-methyl-QTM6OJZ56S6-METHYL-INDOLE

Minimized Energy

19.01

Molecular Weight

131.070

Molecular Volume

107.7

Molecular Weight

131.17 g/mol

Num Macro Chains

Molecular Formula

C9H9N

Molecular Formula

C9H9N

Molecular Formula

C9H9N

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

37.9721

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.525

Admet Ext Hepatotoxic

0.709073

Admet Unknown Alog P98

Molecular Surface Area

143.34

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

15.79

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.125

Admet Ext Ppb Applicability#Md

9.56414

Fda Maximum Daily Dose (Fdamdd)

0.756

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.926

Admet Ext Ppb Applicability#Mdpvalue

0.972232

Molecular Fractional Polar Surface Area

0.11

Admet Ext Hepatotoxic Applicability#Md

10.2204

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000032

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.05456

Quantitative Estimate Of Drug Likeness（Qed）

0.565