Relationship Network
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Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26050
- Core Entity Id
- 32146
- Source Entity Count
- 1
- Preferred Name
- Methyl (2s)-2-dimethylamino-3-(1h-indol-3-yl)propanoate
- Name En
- Pubchem Id
- 21140335
- Smiles Canonical
- CN(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC
- Molecular Formula
- C14H18N2O2
- Molecular Weight
- 246.3100
- Inchikey
- QFHMLRWKLHONAO-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C14H18N2O2/c1-16(2)13(14(17)18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- CN(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC
- Cas Id
- 35214-77-8
- Ob Score
- 50.2710
- Mol Logp
- 1.8136
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl (2S)-2-Dimethylamino-3-(1H-Indol-3-Yl)Propanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl (2S)-2-Dimethylamino-3-(1H-Indol-3-Yl)Propanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl (2s)-2-dimethylamino-3-(1h-indol-3-yl)propanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl (2s)-2-dimethylamino-3-(1h-indol-3-yl)propanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl (2S)-2-dimethylamino-3-(1H-indol-3-yl)propanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl (2S)-2-dimethylamino-3-(1H-indol-3-yl)propanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-dimethylamino-3-(1H-indol-3-yl)propanoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-dimethylamino-3-(1H-indol-3-yl)propionic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
L-Tryptophan, N,N-dimethyl-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Tryptophan, N,N-dimethyl-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-Dimethyltryptophan methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-Dimethyltryptophan methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
QFHMLRWKLHONAO-ZDUSSCGKSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QFHMLRWKLHONAO-ZDUSSCGKSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-(+)-N,N-Dimethyltryptophan methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-(+)-N,N-Dimethyltryptophan methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10867375
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10867375
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-dimethylamino-3-(1H-indol-3-yl)propanoic acid methyl ester(2S)-2-dimethylamino-3-(1H-indol-3-yl)propionic acid methyl esterL-Tryptophan, N,N-dimethyl-, methyl esterN,N-Dimethyltryptophan methyl esterQFHMLRWKLHONAO-ZDUSSCGKSA-NS-(+)-N,N-Dimethyltryptophan methyl esterSCHEMBL10867375
Cross References
Trusted external identifiers retained for this final record.
Cas
35214-77-8
Herb
HBIN034969
Tcmsp
MOL000444
Sym Map
SMIT03046
Pub Chem
21140335
Tcmbank
TCMBANKIN018847
Etcm Ingredient
methyl (2S)-2-dimethylamino-3-(1H-indol-3-yl)propanoate
Itcmdb Generated
ITX-INGREDIENT-B6B02D1E98FF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H18N2O2/c1-16(2)13(14(17)18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Mol Wt
246.31
Cas Id
35214-77-8
Mol Log P
1.8136
Version
v1,v2
In Ch Ikey
QFHMLRWKLHONAO-ZDUSSCGKSA-N
Ob Score
50.27150.2712865650.271287
Suppress
0
Num Hdonors
1
Drug Likeness
0.837
Num Hacceptors
3
Isomeric Smiles
CN(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC
Molecule Weight
246.34
Canonical Smiles
CN(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC
Herb Alias Names
L-Tryptophan, N,N-dimethyl-, methyl esterN,N-Dimethyltryptophan methyl esterS-(+)-N,N-Dimethyltryptophan methyl esterSCHEMBL10867375QFHMLRWKLHONAO-ZDUSSCGKSA-N
Molecular Weight
246.140
Molecular Weight
246.3
Molecular Formula
C14H18N2O2
Molecular Formula
C14H18N2O2
Molecular Formula
C14H18N2O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.841
Quantitative Estimate Of Drug Likeness（Qed）
0.837