Summary

IMPPAT Phytochemical identifier: IMPHY013854

Phytochemical name: 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid

Synonymous chemical names:
1,2,3,4-tetrahydro-β-carboline-3-carboxylic acids

External chemical identifiers:
CID:98285, ChEMBL:CHEMBL149177, ChEBI:91151, SureChEMBL:SCHEMBL416558, MolPort-000-142-003

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Chemical structure information

SMILES:
OC(=O)C1NCc2c(C1)c1ccccc1[nH]2

InChI:
InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)

InChIKey:
FSNCEEGOMTYXKY-UHFFFAOYSA-N

DeepSMILES:
OC=O)CNCccC6)cccccc6[nH]9

Functional groups:
CC(=O)O, CNC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)CNCC3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.377

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Chemical structure download