ISDA: 9SVG

A1JQZ
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQZ

IUPAC Name: 2-(5-chloranyl-1-piperidin-4-yl-indol-4-yl)-2,5-diazaspiro[3.4]octan-6-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC2(CN(c3cccc4c3ccn4C3CCNCC3)C2)N1

InChI: InChI=1S/C19H24N4O/c24-18-4-8-19(21-18)12-22(13-19)16-2-1-3-17-15(16)7-11-23(17)14-5-9-20-10-6-14/h1-3,7,11,14,20H,4-6,8-10,12-13H2,(H,21,24)

InChI Key: ZBXNWJMDVSXQQA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H23 Cl N4 O

Molecular weight: 358.865

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(5-chloranyl-1-piperidin-4-yl-indol-4-yl)-2,5-diazaspiro[3.4]octan-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H23ClN4O/c20-15-1-2-16-14(6-10-24(16)13-4-8-21-9-5-13)18(15)23-11-19(12-23)7-3-17(25)22-19/h1-2,6,10,13,21H,3-5,7-9,11-12H2,(H,22,25)
InChIKey	InChI	1.06	YMBWXYQZWJKMNI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2n(ccc2c1N3CC4(CCC(=O)N4)C3)C5CCNCC5
SMILES	CACTVS	3.385	Clc1ccc2n(ccc2c1N3CC4(CCC(=O)N4)C3)C5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c2c1n(cc2)C3CCNCC3)N4CC5(C4)CCC(=O)N5)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c2c1n(cc2)C3CCNCC3)N4CC5(C4)CCC(=O)N5)Cl

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