ISDA: 7NLZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 98Q

IUPAC Name: 5-methoxy-6-(trifluoromethyl)-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 H8 F3 N O

Molecular weight: 215.172

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	5-methoxy-6-(trifluoromethyl)-1~{H}-indole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C10H8F3NO/c1-15-9-4-6-2-3-14-8(6)5-7(9)10(11,12)13/h2-5,14H,1H3
InChIKey	InChI	1.03	KNMAZUXTEPXPOM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2cc[nH]c2cc1C(F)(F)F
SMILES	CACTVS	3.385	COc1cc2cc[nH]c2cc1C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc2cc[nH]c2cc1C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	COc1cc2cc[nH]c2cc1C(F)(F)F

Chemical Database Mapping