ISDA: 8BT7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RL6

IUPAC Name: 1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone

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 H9 Cl2 N O

Molecular weight: 242.101

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H9Cl2NO/c1-6-3-4-9-10(11(6)13)8(12)5-14(9)7(2)15/h3-5H,1-2H3
InChIKey	InChI	1.06	IETDZXPYBWJKDH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)n1cc(Cl)c2c(Cl)c(C)ccc12
SMILES	CACTVS	3.385	CC(=O)n1cc(Cl)c2c(Cl)c(C)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c1Cl)c(cn2C(=O)C)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c1Cl)c(cn2C(=O)C)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	166001323