ISDA: 9XWT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E1M

IUPAC Name: 7-bromanyl-5-chloranyl-1~{H}-indole-2-carboxylic acid

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: C9 H5 Br Cl N O2

Molecular weight: 274.499

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-bromanyl-5-chloranyl-1~{H}-indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H5BrClNO2/c10-6-3-5(11)1-4-2-7(9(13)14)12-8(4)6/h1-3,12H,(H,13,14)
InChIKey	InChI	1.06	GYDTYDQJHCQVAW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1[nH]c2c(Br)cc(Cl)cc2c1
SMILES	CACTVS	3.385	OC(=O)c1[nH]c2c(Br)cc(Cl)cc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c2cc([nH]c2c(cc1Cl)Br)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c2cc([nH]c2c(cc1Cl)Br)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	17390020
ZINC	ZINC000012404828