ISDA: 6UZ8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: R0D

IUPAC Name: (5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C([C@H]1COc2ccccc2O1)N1CCC2(C=Nc3ccccc32)CC1

InChI: InChI=1S/C21H20N2O3/c24-20(19-13-25-17-7-3-4-8-18(17)26-19)23-11-9-21(10-12-23)14-22-16-6-2-1-5-15(16)21/h1-8,14,19H,9-13H2/t19-/m1/s1

InChI Key: AKTCYDYEJMDGOL-LJQANCHMSA-N

Physiochemical Descriptor:

Formula: C21 H19 Cl N2 O3

Molecular weight: 382.840

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
OpenEye OEToolkits	2.0.7	(5-chloranylspiro[indole-3,4'-piperidine]-1'-yl)-[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3CC2(c1cc(Cl)ccc1N=C2)CCN3C(C5COc4ccccc4O5)=O
InChI	InChI	1.03	InChI=1S/C21H19ClN2O3/c22-14-5-6-16-15(11-14)21(13-23-16)7-9-24(10-8-21)20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1
InChIKey	InChI	1.03	FORRKPPZDDUANL-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2N=CC3(CCN(CC3)C(=O)[C@H]4COc5ccccc5O4)c2c1
SMILES	CACTVS	3.385	Clc1ccc2N=CC3(CCN(CC3)C(=O)[CH]4COc5ccccc5O4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)OC[C@@H](O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)OCC(O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	146018715