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

• ChemBase ID: 560461
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CC1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)NC1CC1
• InChI: InChI=1S/C21H23FN2O2/c1-13-16(11-20(26)23-15-9-10-15)21-18(7-4-8-19(21)25)24(13)12-14-5-2-3-6-17(14)22/h2-3,5-6,15H,4,7-12H2,1H3,(H,23,26)
• InChIKey: VTIDAVMGOSKOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.810061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9355612
• LogD (pH = 7.4): 2.9355612
• Log P: 2.9355612
• Molar Refractivity: 99.2301 cm^3
• Polarizability: 37.198162 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -4.93
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 5