1-(2-methylpropyl)-5-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase ID: 578046
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1CN(C(=O)C1)CC(C)C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-12(2)10-24-11-17(8-19(24)25)21(26)22-9-16-6-13(3)7-18-14(4)15(5)23-20(16)18/h6-7,12,17,23H,8-11H2,1-5H3,(H,22,26)
• InChIKey: MAGBSTIBAZTVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methylpropyl)-5-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide
• Synonyms: 1-isobutyl-5-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871978
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7333944
• LogD (pH = 7.4): 2.7333946
• Log P: 2.7333946
• Molar Refractivity: 104.6348 cm^3
• Polarizability: 40.92614 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.68
• LOG S: -4.08
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5