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

• ChemBase ID: 449621
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@H]1NC(=O)CC1)Cl)c1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O2/c1-12-16-10-15(22)9-14(11-23-21(27)17-7-8-18(26)24-17)20(16)25-19(12)13-5-3-2-4-6-13/h2-6,9-10,17,25H,7-8,11H2,1H3,(H,23,27)(H,24,26)/t17-/m0/s1
• InChIKey: LMHZFMHTOGLYTD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.88394
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0349898
• LogD (pH = 7.4): 3.0348651
• Log P: 3.0349915
• Molar Refractivity: 105.3655 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: 3.36
• LOG S: -4.34
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4