ISDA: 7NLW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UOK

IUPAC Name: 2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile

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: C11 H10 N2 O

Molecular weight: 186.210

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C11H10N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4H2,1H3
InChIKey	InChI	1.03	ZBQCXEREMRGOCO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2[nH]cc(CC#N)c2c1
SMILES	CACTVS	3.385	COc1ccc2[nH]cc(CC#N)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)c(c[nH]2)CC#N
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)c(c[nH]2)CC#N

Chemical Database Mapping