Summary

IMPPAT Phytochemical identifier: IMPHY007217

Phytochemical name: Indole-3-pyruvic acid

Synonymous chemical names:
indole-3-pyruvic acid

External chemical identifiers:
CID:803, ChEMBL:CHEMBL485012, ChEBI:29750, ZINC:ZINC000001532617, FDASRS:4QM0LT13A8, SureChEMBL:SCHEMBL125249, MolPort-001-763-717

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Chemical structure information

SMILES:
OC(=O)C(=O)Cc1c[nH]c2c1cccc2

InChI:
InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)

InChIKey:
RSTKLPZEZYGQPY-UHFFFAOYSA-N

DeepSMILES:
OC=O)C=O)Ccc[nH]cc5cccc6

Functional groups:
CC(=O)C(=O)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: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolyl carboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.126

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Chemical structure download