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

• ChemBase ID: 747453
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1NC(=O)CC1)C)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-13-10-16(12-23-22(27)18-8-9-19(26)24-18)21-17(11-13)14(2)20(25-21)15-6-4-3-5-7-15/h3-7,10-11,18,25H,8-9,12H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: GZSJAGIJSCLNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide
• Synonyms: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxoprolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.731922
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.944368
• LogD (pH = 7.4): 2.9443502
• Log P: 2.9443681
• Molar Refractivity: 105.6019 cm^3
• Polarizability: 42.779396 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.98
• LOG S: -4.23
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4