ISDA: 5TWO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 7MV

IUPAC Name: N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1ccc2c(ccn2Cc2ccccc2)c1

InChI: InChI=1S/C23H20N2O/c26-23(24-16-18-7-3-1-4-8-18)21-11-12-22-20(15-21)13-14-25(22)17-19-9-5-2-6-10-19/h1-15H,16-17H2,(H,24,26)

InChI Key: PEVIKJXYINGKSR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H18 Cl F N2 O

Molecular weight: 392.853

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide
OpenEye OEToolkits	2.0.6	1-[(4-chloranyl-3-fluoranyl-phenyl)methyl]-~{N}-(phenylmethyl)indole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c1ccccc1)NC(=O)c4ccc3c(ccn3Cc2cc(c(cc2)Cl)F)c4
InChI	InChI	1.03	InChI=1S/C23H18ClFN2O/c24-20-8-6-17(12-21(20)25)15-27-11-10-18-13-19(7-9-22(18)27)23(28)26-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,26,28)
InChIKey	InChI	1.03	BYYJMWFBVAZQMV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(Cn2ccc3cc(ccc23)C(=O)NCc4ccccc4)ccc1Cl
SMILES	CACTVS	3.385	Fc1cc(Cn2ccc3cc(ccc23)C(=O)NCc4ccccc4)ccc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CNC(=O)c2ccc3c(c2)ccn3Cc4ccc(c(c4)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CNC(=O)c2ccc3c(c2)ccn3Cc4ccc(c(c4)F)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	124081193
ZINC	ZINC000584905353