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

• ChemBase ID: 676783
• Molecular Formular: C22H22ClN3O2
• Molecular Mass: 395.88198
• Monoisotopic Mass: 395.14005464
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CC1NC(=O)CC1)Cl)c1ccccc1
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H22ClN3O2/c1-13-18-10-16(23)9-15(12-24-20(28)11-17-7-8-19(27)25-17)22(18)26-21(13)14-5-3-2-4-6-14/h2-6,9-10,17,26H,7-8,11-12H2,1H3,(H,24,28)(H,25,27)
• InChIKey: SRBMCKSWZYMJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.637811
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.1198149
• LogD (pH = 7.4): 3.1198146
• Log P: 3.1198149
• Molar Refractivity: 109.9898 cm^3
• Polarizability: 44.68091 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: 3.55
• LOG S: -4.94
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5