Summary

IMPPAT Phytochemical identifier: IMPHY004664

Phytochemical name: Methyl 3-carbazolecarboxylate

Synonymous chemical names:
methyl carbazole-3-carboxylate

External chemical identifiers:
CID:504069, ChEMBL:CHEMBL446253, ZINC:ZINC000003641060, SureChEMBL:SCHEMBL71508, MolPort-023-298-856

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Chemical structure information

SMILES:
COC(=O)c1ccc2c(c1)c1ccccc1[nH]2

InChI:
InChI=1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3

InChIKey:
LZXXHWWSVRIDGR-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6)cccccc6[nH]9

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCCCC12

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: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carbazole alkaloids

NP-Likeness score: -0.085

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Chemical structure download