4-(2,3-dimethyl-1H-indole-7-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase ID: 565054
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H23N3O3/c1-14-15(2)23-21-18(14)5-4-6-19(21)22(27)24-11-12-25(20(26)13-24)16-7-9-17(28-3)10-8-16/h4-10,23H,11-13H2,1-3H3
• InChIKey: HPONIMQFCYUEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-1-(4-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.530138
• LogD (pH = 7.4): 2.530138
• Log P: 2.530138
• Molar Refractivity: 108.1792 cm^3
• Polarizability: 41.836594 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.51
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3