ISDA: 31RU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KBF

IUPAC Name: 6-chloranyl-3-[4-(1~{H}-indol-3-yl)-1~{H}-pyrazol-5-yl]quinazolin-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c2ccccc2ncn1-c1[nH]ncc1-c1c[nH]c2ccccc12

InChI: InChI=1S/C19H13N5O/c25-19-13-6-2-4-8-17(13)21-11-24(19)18-15(10-22-23-18)14-9-20-16-7-3-1-5-12(14)16/h1-11,20H,(H,22,23)

InChI Key: UHARXPQEAYBQCC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H12 Cl N5 O

Molecular weight: 361.784

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-chloranyl-3-[4-(1~{H}-indol-3-yl)-1~{H}-pyrazol-5-yl]quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H12ClN5O/c20-11-5-6-17-13(7-11)19(26)25(10-22-17)18-15(9-23-24-18)14-8-21-16-4-2-1-3-12(14)16/h1-10,21H,(H,23,24)
InChIKey	InChI	1.06	SZKXRZQREVWXRK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2N=CN(C(=O)c2c1)c3[nH]ncc3c4c[nH]c5ccccc45
SMILES	CACTVS	3.385	Clc1ccc2N=CN(C(=O)c2c1)c3[nH]ncc3c4c[nH]c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3cn[nH]c3N4C=Nc5ccc(cc5C4=O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3cn[nH]c3N4C=Nc5ccc(cc5C4=O)Cl