ISDA: 8QZD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XDZ

IUPAC Name: 2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1ccc2ccccc21)NC1CCCCCC1

InChI: InChI=1S/C17H22N2O/c20-17(18-15-8-3-1-2-4-9-15)13-19-12-11-14-7-5-6-10-16(14)19/h5-7,10-12,15H,1-4,8-9,13H2,(H,18,20)

InChI Key: ZWGOSVLBUDZIOB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H20 Br F3 N2 O2

Molecular weight: 445.274

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-~{N}-cycloheptyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H20BrF3N2O2/c20-12-7-8-16-14(9-12)15(18(27)19(21,22)23)10-25(16)11-17(26)24-13-5-3-1-2-4-6-13/h7-10,13H,1-6,11H2,(H,24,26)
InChIKey	InChI	1.06	LJWGWJLCHFYATI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)C(=O)c1cn(CC(=O)NC2CCCCCC2)c3ccc(Br)cc13
SMILES	CACTVS	3.385	FC(F)(F)C(=O)c1cn(CC(=O)NC2CCCCCC2)c3ccc(Br)cc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Br)c(cn2CC(=O)NC3CCCCCC3)C(=O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Br)c(cn2CC(=O)NC3CCCCCC3)C(=O)C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	46500462
ZINC	ZINC000002478149