2-(3-chloro-2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl 4-(trifluoromethyl)benzoate

• ChemBase ID: 96197
• Molecular Formular: C18H13ClF3NO3
• Molecular Mass: 383.7489296
• Monoisotopic Mass: 383.05360562
• SMILES: N1C(=O)C(c2c(cccc12)CCOC(=O)c1ccc(cc1)C(F)(F)F)Cl
• Canonical SMILES: O=C1Nc2c(C1Cl)c(CCOC(=O)c1ccc(cc1)C(F)(F)F)ccc2
• InChI: InChI=1S/C18H13ClF3NO3/c19-15-14-10(2-1-3-13(14)23-16(15)24)8-9-26-17(25)11-4-6-12(7-5-11)18(20,21)22/h1-7,15H,8-9H2,(H,23,24)
• InChIKey: CQTFFOKISXUFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl 4-(trifluoromethyl)benzoate
• IUPAC Traditional name: 2-(3-chloro-2-oxo-1,3-dihydroindol-4-yl)ethyl 4-(trifluoromethyl)benzoate
• Synonyms: 2-(3-chloro-2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl 4-(trifluoromethyl)benzoate

Database IDs

• MDL Number: MFCD01764570
• PubChem SID: 162082846
• PubChem CID: 2781116

CALCULATED PROPERTIES

• Acid pKa: 12.436651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.605943
• LogD (pH = 7.4): 4.6059394
• Log P: 4.605943
• Molar Refractivity: 91.3407 cm^3
• Polarizability: 33.371246 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true