ISDA: 4IVS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VSI

IUPAC Name: N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C(NCc1ccccc1)NC(=O)Cn1ccc2ccccc21

InChI: InChI=1S/C18H18N4O/c19-18(20-12-14-6-2-1-3-7-14)21-17(23)13-22-11-10-15-8-4-5-9-16(15)22/h1-11H,12-13H2,(H3,19,20,21,23)

InChI Key: VDWGJNKMTWXZSB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H18 Cl2 N6 O2

Molecular weight: 457.313

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide
OpenEye OEToolkits	1.7.6	N-[N-[[4-acetamido-3,5-bis(chloranyl)phenyl]methyl]carbamimidoyl]-2-(6-cyanoindol-1-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2cc(C#N)ccc2cc3
InChI	InChI	1.03	InChI=1S/C21H18Cl2N6O2/c1-12(30)27-20-16(22)6-14(7-17(20)23)10-26-21(25)28-19(31)11-29-5-4-15-3-2-13(9-24)8-18(15)29/h2-8H,10-11H2,1H3,(H,27,30)(H3,25,26,28,31)
InChIKey	InChI	1.03	QNSBKNRQYCQXMO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl
SMILES	CACTVS	3.370	CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cc(cc3)C#N
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2cc(cc3)C#N)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	71777705
ZINC	ZINC000095920504