Summary

IMPPAT Phytochemical identifier: IMPHY015061

Phytochemical name: N,N-Dimethyltryptophan methyl ester

Synonymous chemical names:
s-(+)-n,n-dimethyltryptophan methyl ester

External chemical identifiers:
CID:21140335, ZINC:ZINC000053059280, SureChEMBL:SCHEMBL10867375

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Chemical structure information

SMILES:
COC(=O)[C@@H](N(C)C)Cc1c[nH]c2c1cccc2

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

InChIKey:
QFHMLRWKLHONAO-ZDUSSCGKSA-N

DeepSMILES:
COC=O)[C@@H]NC)C))Ccc[nH]cc5cccc6

Functional groups:
CN(C)C, COC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.017

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Chemical structure download