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

• ChemBase ID: 749900
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1CNCC1)Cl)c1ccccc1
• Canonical SMILES: O=C(C1CNCC1)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H22ClN3O/c1-13-18-10-17(22)9-16(12-24-21(26)15-7-8-23-11-15)20(18)25-19(13)14-5-3-2-4-6-14/h2-6,9-10,15,23,25H,7-8,11-12H2,1H3,(H,24,26)
• InChIKey: WULDPTJJNHHDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046236
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.2817017
• LogD (pH = 7.4): 0.65095985
• Log P: 3.516232
• Molar Refractivity: 105.598 cm^3
• Polarizability: 43.19883 Å^3
• Polar Surface Area: 56.92 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: 3.63
• LOG S: -4.98
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4