1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 775997
• Molecular Formular: C22H25FN2O2S
• Molecular Mass: 400.5095032
• Monoisotopic Mass: 400.16207727
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCSCC1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCSCC1)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN2O2S/c1-15-17(13-21(27)24-9-11-28-12-10-24)22-19(7-4-8-20(22)26)25(15)14-16-5-2-3-6-18(16)23/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: RGHPPNHGCRIHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-6,7-dihydro-5H-indol-4-one
• Synonyms: 1-(2-fluorobenzyl)-2-methyl-3-(2-oxo-2-thiomorpholin-4-ylethyl)-1,5,6,7-tetrahydro-4H-indol-4-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.0548315
• Log P: 3.0548315
• Molar Refractivity: 112.2757 cm^3
• Polarizability: 42.101387 Å^3
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.277672
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0548315

供应商提供(Chembridge)

• Log P: 3.19
• LOG S: -4.84
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0