N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase ID: 630105
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CC1NC(=O)CC1)C)c1ccccc1
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-14-10-17(13-24-21(28)12-18-8-9-20(27)25-18)23-19(11-14)15(2)22(26-23)16-6-4-3-5-7-16/h3-7,10-11,18,26H,8-9,12-13H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: ALQKITJCENUGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC Traditional name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide
• Synonyms: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(5-oxo-2-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496464
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0291915
• LogD (pH = 7.4): 3.0291915
• Log P: 3.0291917
• Molar Refractivity: 110.2262 cm^3
• Polarizability: 44.62589 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.17
• LOG S: -4.76
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5