ISDA: 8BSQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RDO

IUPAC Name: ethyl 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CCN2

InChI: InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2

InChI Key: LPAGFVYQRIESJQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H16 F3 N O3

Molecular weight: 315.288

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	ethyl 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16F3NO3/c1-2-22-14(21)7-6-13(20)19-9-8-10-11(15(16,17)18)4-3-5-12(10)19/h3-5H,2,6-9H2,1H3
InChIKey	InChI	1.06	ZUBJCDWADSBMLA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F
SMILES	CACTVS	3.385	CCOC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CCOC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	166001316