ISDA: 7INK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1COX

IUPAC Name: methyl 1H-indole-6-carboxylate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]ccc2c1

InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChI Key: SIKJAQJRHWYJAI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H9 N O2

Molecular weight: 175.184

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	methyl 1H-indole-6-carboxylate
OpenEye OEToolkits	3.1.0.0	methyl 1~{H}-indole-6-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)c1ccc2cc[NH]c2c1
InChI	InChI	1.06	InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3
InChIKey	InChI	1.06	AYYOZKHMSABVRP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc2cc[nH]c2c1
SMILES	CACTVS	3.385	COC(=O)c1ccc2cc[nH]c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COC(=O)c1ccc2cc[nH]c2c1
SMILES	OpenEye OEToolkits	3.1.0.0	COC(=O)c1ccc2cc[nH]c2c1

Chemical Database Mapping