2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 771721
• Molecular Formular: C20H20F4N2O2
• Molecular Mass: 396.3786128
• Monoisotopic Mass: 396.14609077
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(F)(F)F)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)NCC(F)(F)F
• InChI: InChI=1S/C20H20F4N2O2/c1-12-14(9-18(28)25-11-20(22,23)24)19-16(7-4-8-17(19)27)26(12)10-13-5-2-3-6-15(13)21/h2-3,5-6H,4,7-11H2,1H3,(H,25,28)
• InChIKey: VKAHIKHHDLULNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-[1-(2-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4250479
• LogD (pH = 7.4): 3.421535
• Log P: 3.425093
• Molar Refractivity: 97.469 cm^3
• Polarizability: 35.45041 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -5.78
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 5