Summary

IMPPAT Phytochemical identifier: IMPHY001654

Phytochemical name: 2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid

Synonymous chemical names:
(s)-4-chlorotryptophan

External chemical identifiers:
CID:14048817, ChEBI:170088, SureChEMBL:SCHEMBL9011531

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Chemical structure information

SMILES:
OC(=O)C(Cc1c[nH]c2c1c(Cl)ccc2)N

InChI:
InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)

InChIKey:
NRTHKYABOMUPSC-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCcc[nH]cc5cCl)ccc6))))))))))N

Functional groups:
CC(=O)O, CN, cCl, 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: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolyl carboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.133

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Chemical structure download