4-(3-ethyl-1H-indole-2-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 334086
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)C)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O2/c1-4-18-19-7-5-6-8-20(19)24-22(18)23(28)25-14-21(27)26(13-16(25)3)17-11-9-15(2)10-12-17/h5-12,16,24H,4,13-14H2,1-3H3
• InChIKey: DKHJCZYNMKGBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethyl-1H-indole-2-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-ethyl-1H-indole-2-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 4-[(3-ethyl-1H-indol-2-yl)carbonyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polarizability: 43.023598 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.331644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.782814
• LogD (pH = 7.4): 3.7828138
• Log P: 3.7828143
• Molar Refractivity: 110.5048 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 2.66
• LOG S: -4.21