ISDA: 6V7A

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QQG

IUPAC Name: N-hydroxy-4-[(1-methyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCC3(CC2)CNc2ccccc23)cc1

InChI: InChI=1S/C19H22N2/c1-2-6-16(7-3-1)14-21-12-10-19(11-13-21)15-20-18-9-5-4-8-17(18)19/h1-9,20H,10-15H2

InChI Key: OFCNNQTXJKPKSI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H25 N3 O2

Molecular weight: 351.442

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-hydroxy-4-[(1-methyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide
OpenEye OEToolkits	2.0.7	4-[(1-methylspiro[2~{H}-indole-3,4'-piperidine]-1'-yl)methyl]-~{N}-oxidanyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4C1(c2c(N(C1)C)cccc2)CCN(Cc3ccc(cc3)C(NO)=O)C4
InChI	InChI	1.03	InChI=1S/C21H25N3O2/c1-23-15-21(18-4-2-3-5-19(18)23)10-12-24(13-11-21)14-16-6-8-17(9-7-16)20(25)22-26/h2-9,26H,10-15H2,1H3,(H,22,25)
InChIKey	InChI	1.03	KRAFQDJIYXJLQM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)NO)c4ccccc14
SMILES	CACTVS	3.385	CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)NO)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)NO)c4c1cccc4
SMILES	OpenEye OEToolkits	2.0.7	CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)NO)c4c1cccc4

Chemical Database Mapping

Database	Reference ID
PubChem	155804506