Summary

IMPPAT Phytochemical identifier: IMPHY002548

Phytochemical name: 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid

Synonymous chemical names:
1,2,3,4-tetrahydro-beta-carboline

External chemical identifiers:
CID:145879, ChEMBL:CHEMBL246101, SureChEMBL:SCHEMBL1491320, MolPort-008-323-456

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Chemical structure information

SMILES:
OC(=O)C1NCCc2c1[nH]c1c2cccc1

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

InChIKey:
XGCIVVYTCDKDLC-UHFFFAOYSA-N

DeepSMILES:
OC=O)CNCCcc6[nH]cc5cccc6

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: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.523

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Chemical structure download