ISDA: 9VCZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ERJ

IUPAC Name: 1-[3-chloranyl-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]phenyl]-3-(4-methoxyphenyl)urea

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=C(Nc2ccc(NC(=O)Nc3ccccc3)cc2)CC1

InChI: InChI=1S/C18H17N3O2/c22-17-11-10-16(12-17)19-14-6-8-15(9-7-14)21-18(23)20-13-4-2-1-3-5-13/h1-9,12,19H,10-11H2,(H2,20,21,23)

InChI Key: ZICLCHDDYNRVIS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H20 Cl N3 O3

Molecular weight: 385.844

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[3-chloranyl-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]phenyl]-3-(4-methoxyphenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H20ClN3O3/c1-12-17(9-10-19(12)25)24-18-8-5-14(11-16(18)21)23-20(26)22-13-3-6-15(27-2)7-4-13/h3-8,11,24H,9-10H2,1-2H3,(H2,22,23,26)
InChIKey	InChI	1.06	VIRFHBYCVUABID-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(NC(=O)Nc2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
SMILES	CACTVS	3.385	COc1ccc(NC(=O)Nc2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(CCC1=O)Nc2ccc(cc2Cl)NC(=O)Nc3ccc(cc3)OC
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(CCC1=O)Nc2ccc(cc2Cl)NC(=O)Nc3ccc(cc3)OC