ISDA: 9QRD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I9J

IUPAC Name: ethyl 2-(1~{H}-indol-3-yl)ethanoate

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: C12 H13 N O2

Molecular weight: 203.237

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	ethyl 2-(1~{H}-indol-3-yl)ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3
InChIKey	InChI	1.06	HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)Cc1c[nH]c2ccccc12
SMILES	CACTVS	3.385	CCOC(=O)Cc1c[nH]c2ccccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)Cc1c[nH]c2c1cccc2
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)Cc1c[nH]c2c1cccc2

Chemical Database Mapping