ISDA: 8BTE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RIX

IUPAC Name: methyl 2-(4-chloranylindol-1-yl)-2-oxidanylidene-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: C11 H8 Cl N O3

Molecular weight: 237.639

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	methyl 2-(4-chloranylindol-1-yl)-2-oxidanylidene-ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H8ClNO3/c1-16-11(15)10(14)13-6-5-7-8(12)3-2-4-9(7)13/h2-6H,1H3
InChIKey	InChI	1.06	QRAIXQAFCRLHNQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)C(=O)n1ccc2c(Cl)cccc12
SMILES	CACTVS	3.385	COC(=O)C(=O)n1ccc2c(Cl)cccc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COC(=O)C(=O)n1ccc2c1cccc2Cl
SMILES	OpenEye OEToolkits	3.1.0.0	COC(=O)C(=O)n1ccc2c1cccc2Cl

Chemical Database Mapping

Database	Reference ID
PubChem	166001322