ISDA: 21AH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E2G

IUPAC Name: 4-fluoranyl-~{N}-[3-(1-methylpiperidin-4-yl)-1~{H}-indol-5-yl]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc2[nH]cc(C3CCNCC3)c2c1)c1ccccc1

InChI: InChI=1S/C20H21N3O/c24-20(15-4-2-1-3-5-15)23-16-6-7-19-17(12-16)18(13-22-19)14-8-10-21-11-9-14/h1-7,12-14,21-22H,8-11H2,(H,23,24)

InChI Key: VFFSCADIWLFXOR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H22 F N3 O

Molecular weight: 351.417

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-fluoranyl-~{N}-[3-(1-methylpiperidin-4-yl)-1~{H}-indol-5-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)
InChIKey	InChI	1.06	MDMJLMDBRQXOOI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23
SMILES	CACTVS	3.385	CN1CCC(CC1)c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)c2c[nH]c3c2cc(cc3)NC(=O)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)c2c[nH]c3c2cc(cc3)NC(=O)c4ccc(cc4)F

Chemical Database Mapping