ISDA: 7RC9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RQY

IUPAC Name: 2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2cc3cc(C4CCNCC4)ccc3[nH]2)ccn1

InChI: InChI=1S/C18H19N3/c1-2-17-16(11-15(1)13-3-7-19-8-4-13)12-18(21-17)14-5-9-20-10-6-14/h1-2,5-6,9-13,19,21H,3-4,7-8H2

InChI Key: QQSPFBLASVWTDB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H29 N3

Molecular weight: 347.496

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole
OpenEye OEToolkits	2.0.7	2-(2,6-dimethylpyridin-4-yl)-5-piperidin-4-yl-3-propan-2-yl-1~{H}-indole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(CCNCC1)c4ccc3nc(c2cc(nc(C)c2)C)c(c3c4)C(C)C
InChI	InChI	1.03	InChI=1S/C23H29N3/c1-14(2)22-20-13-18(17-7-9-24-10-8-17)5-6-21(20)26-23(22)19-11-15(3)25-16(4)12-19/h5-6,11-14,17,24,26H,7-10H2,1-4H3
InChIKey	InChI	1.03	XSXCQWXAFRASGU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1c([nH]c2ccc(cc12)C3CCNCC3)c4cc(C)nc(C)c4
SMILES	CACTVS	3.385	CC(C)c1c([nH]c2ccc(cc12)C3CCNCC3)c4cc(C)nc(C)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(n1)C)c2c(c3cc(ccc3[nH]2)C4CCNCC4)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(n1)C)c2c(c3cc(ccc3[nH]2)C4CCNCC4)C(C)C

Chemical Database Mapping

Database	Reference ID
PubChem	134329228
SureChEMBL	SCHEMBL19952441