3-amino-1-{[4-(trifluoromethoxy)phenyl]methyl}-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 123893
• Molecular Formular: C16H13F3N2O2
• Molecular Mass: 322.2818296
• Monoisotopic Mass: 322.09291233
• SMILES: N1(C(=O)C(c2c1cccc2)N)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C1C(N)c2c(N1Cc1ccc(cc1)OC(F)(F)F)cccc2
• InChI: InChI=1S/C16H13F3N2O2/c17-16(18,19)23-11-7-5-10(6-8-11)9-21-13-4-2-1-3-12(13)14(20)15(21)22/h1-8,14H,9,20H2
• InChIKey: SSPLHBMUYGJYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[4-(trifluoromethoxy)phenyl]methyl}-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-1-{[4-(trifluoromethoxy)phenyl]methyl}-3H-indol-2-one
• Synonyms: 3-amino-1-(4-(trifluoromethoxy)benzyl)indolin-2-one

Database IDs

• PubChem SID: 162218246
• PubChem CID: 49651911

CALCULATED PROPERTIES

• Acid pKa: 14.398181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3081775
• LogD (pH = 7.4): 2.9189303
• Log P: 3.2696607
• Molar Refractivity: 73.3794 cm^3
• Polarizability: 29.21138 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true