Summary

IMPPAT Phytochemical identifier: IMPHY014719

Phytochemical name: 1-Ethoxycarbonyl-beta-carboline

Synonymous chemical names:
1-carboethoxy-beta-carboline

External chemical identifiers:
CID:11701473, ChEMBL:CHEMBL3401839, ZINC:ZINC000013383316, SureChEMBL:SCHEMBL594486, MolPort-039-338-921

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Chemical structure information

SMILES:
CCOC(=O)c1nccc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3

InChIKey:
CFXOOHNXLDSCHT-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)cncccc6[nH]cc5cccc6

Functional groups:
cC(=O)OC, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cnccc12

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: -0.005

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Chemical structure download