ISDA: 5OTD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AOW

IUPAC Name: N-{[(1M)-2-chloro-2'-ethyl[1,1'-biphenyl]-4-yl]methyl}-2-(7-nitro-1H-1,3-benzimidazol-2-yl)ethan-1-amine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(CNCCc3nc4ccccc4[nH]3)cc2)cc1

InChI: InChI=1S/C22H21N3/c1-2-6-18(7-3-1)19-12-10-17(11-13-19)16-23-15-14-22-24-20-8-4-5-9-21(20)25-22/h1-13,23H,14-16H2,(H,24,25)

InChI Key: LIOKAHSSRJGLQF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H23 Cl N4 O2

Molecular weight: 434.918

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{[(1M)-2-chloro-2'-ethyl[1,1'-biphenyl]-4-yl]methyl}-2-(7-nitro-1H-1,3-benzimidazol-2-yl)ethan-1-amine
OpenEye OEToolkits	3.1.0.0	~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(7-nitro-1~{H}-benzimidazol-2-yl)ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCc1ccccc1c1ccc(cc1Cl)CNCCc1nc2cccc(c2[NH]1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C24H23ClN4O2/c1-2-17-6-3-4-7-18(17)19-11-10-16(14-20(19)25)15-26-13-12-23-27-21-8-5-9-22(29(30)31)24(21)28-23/h3-11,14,26H,2,12-13,15H2,1H3,(H,27,28)
InChIKey	InChI	1.06	LSZKUHHSQUPVSS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccccc1c2ccc(CNCCc3[nH]c4c(cccc4[N+]([O-])=O)n3)cc2Cl
SMILES	CACTVS	3.385	CCc1ccccc1c2ccc(CNCCc3[nH]c4c(cccc4[N+]([O-])=O)n3)cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4c(n3)cccc4[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4c(n3)cccc4[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	132281892