ITCMDBv1
IngredientID 7541

6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indole-3-carbaldehyde

C14H14BrNO

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7541
Core Entity Id
11563
Source Entity Count
1
Preferred Name
6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indole-3-carbaldehyde
Name En
Pubchem Id
5324479
Smiles Canonical
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)C=O
Molecular Formula
C14H14BrNO
Molecular Weight
292.1760
Inchikey
SMRWVYZTPFJPCC-UHFFFAOYSA-N
Inchi
InChI=1S/C14H14BrNO/c1-4-14(2,3)13-11(8-17)10-6-5-9(15)7-12(10)16-13/h4-8,16H,1H2,2-3H3
Isomeric Smiles
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)C=O
Cas Id
Ob Score
Mol Logp
4.2065
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
3
Drug Likeness
0.6670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indole-3-carbaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indole-3-carbaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indole-3-carbaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
474657-70-0
Role
alias
Source
HERB_v2
Preferred
No
Name
474657-70-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-bromo-2-(1,1-dimethyl-2-propenyl)-1H-indole-3-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
6-bromo-2-(1,1-dimethyl-2-propenyl)-1H-indole-3-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NT56Y
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NT56Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20415910
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20415910
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C14H14BrNO/c1-4-14(2,3)13-11(8-17)10-6-5-9(15)7-12(10)16-13/h4-8,16H,1H2,2-3H
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C14H14BrNO/c1-4-14(2,3)13-11(8-17)10-6-5-9(15)7-12(10)16-13/h4-8,16H,1H2,2-3H
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

474657-70-06-bromo-2-(1,1-dimethyl-2-propenyl)-1H-indole-3-carboxaldehydeAC1NT56YDTXSID20415910InChI=1/C14H14BrNO/c1-4-14(2,3)13-11(8-17)10-6-5-9(15)7-12(10)16-13/h4-8,16H,1H2,2-3H

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012281
Tcmid
2621
Pub Chem
5324479
Tcmbank
TCMBANKIN041599

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C14H14BrNO/c1-4-14(2,3)13-11(8-17)10-6-5-9(15)7-12(10)16-13/h4-8,16H,1H2,2-3H3
Mol Wt
292.176
Smiles
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)C=O
Mol Log P
4.206500000000002
In Ch Ikey
SMRWVYZTPFJPCC-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02621.mol2
Reference
5029
Num Hdonors
1
Drug Likeness
0.667
Num Hacceptors
1
Isomeric Smiles
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)C=O
Canonical Smiles
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)C=O
Herb Alias Names
474657-70-0AC1NT56YDTXSID204159106-bromo-2-(1,1-dimethyl-2-propenyl)-1H-indole-3-carboxaldehydeInChI=1/C14H14BrNO/c1-4-14(2,3)13-11(8-17)10-6-5-9(15)7-12(10)16-13/h4-8,16H,1H2,2-3H
Molecular Weight
292.17 g/mol
Molecular Formula
C14H14BrNO
Molecular Formula
C14H14BrNO
Num Rotatable Bonds
3