4-(1H-indol-3-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)butanamide

• ChemBase ID: 377462
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)c1ccccc1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21(12-6-7-16-14-23-20-11-5-4-10-19(16)20)24-17-13-22(27)25(15-17)18-8-2-1-3-9-18/h1-5,8-11,14,17,23H,6-7,12-13,15H2,(H,24,26)
• InChIKey: YHTZTOHJQWHFSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)butanamide
• IUPAC Traditional name: 4-(1H-indol-3-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)butanamide
• Synonyms: 4-(1H-indol-3-yl)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.558933
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.917233
• LogD (pH = 7.4): 2.917233
• Log P: 2.917233
• Molar Refractivity: 104.2514 cm^3
• Polarizability: 41.549957 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.51
• LOG S: -3.98
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6