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

• ChemBase ID: 465559
• Molecular Formular: C22H24FN3O3
• Molecular Mass: 397.4426632
• Monoisotopic Mass: 397.18016986
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(=O)NCC1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O3/c1-14-16(11-21(29)25-10-9-24-20(28)13-25)22-18(7-4-8-19(22)27)26(14)12-15-5-2-3-6-17(15)23/h2-3,5-6H,4,7-13H2,1H3,(H,24,28)
• InChIKey: BYJAVDKCXAIGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4168645
• LogD (pH = 7.4): 1.4168644
• Log P: 1.4168645
• Molar Refractivity: 107.7501 cm^3
• Polarizability: 40.28871 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -2.46
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4