ISDA: 9VNG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D9L

IUPAC Name: 4-(2-nitroethyl)-1~{H}-indole

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 H10 N2 O2

Molecular weight: 190.199

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(2-nitroethyl)-1~{H}-indole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H10N2O2/c13-12(14)7-5-8-2-1-3-10-9(8)4-6-11-10/h1-4,6,11H,5,7H2
InChIKey	InChI	1.06	BPLMVBGQIVJWSL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)CCc1cccc2[nH]ccc12
SMILES	CACTVS	3.385	[O-][N+](=O)CCc1cccc2[nH]ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2cc[nH]c2c1)CC[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2cc[nH]c2c1)CC[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	13109722
SureChEMBL	SCHEMBL16806647