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

• ChemBase ID: 626709
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1CC(=O)NC1)Cl)c1ccccc1
• Canonical SMILES: O=C1NCC(C1)C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O2/c1-12-17-9-16(22)7-14(10-24-21(27)15-8-18(26)23-11-15)20(17)25-19(12)13-5-3-2-4-6-13/h2-7,9,15,25H,8,10-11H2,1H3,(H,23,26)(H,24,27)
• InChIKey: SMISJLULUTXHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659597
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7237039
• LogD (pH = 7.4): 2.7237036
• Log P: 2.7237039
• Molar Refractivity: 105.6215 cm^3
• Polarizability: 42.836277 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: 4.04
• LOG S: -4.46
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4