N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 721761
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(c([nH]c3cc2)C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H24N4O2/c1-14-15(2)25-20-7-6-16(9-19(14)20)11-24-22(28)17-10-21(27)26(12-17)13-18-5-3-4-8-23-18/h3-9,17,25H,10-13H2,1-2H3,(H,24,28)
• InChIKey: YGZIHMSNFJQQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.436863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5462563
• LogD (pH = 7.4): 1.5637151
• Log P: 1.5639426
• Molar Refractivity: 107.7829 cm^3
• Polarizability: 42.3271 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.02
• LOG S: -1.52
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5