N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1-methyl-1H-indole-3-carboxamide

• ChemBase ID: 742908
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCC1CN(CC(C)(C)C)CC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCC1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C20H29N3O/c1-20(2,3)14-23-10-9-15(12-23)11-21-19(24)17-13-22(4)18-8-6-5-7-16(17)18/h5-8,13,15H,9-12,14H2,1-4H3,(H,21,24)
• InChIKey: XIOLYRQHLPXRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1-methyl-1H-indole-3-carboxamide
• IUPAC Traditional name: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1-methylindole-3-carboxamide
• Synonyms: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1-methyl-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35207576
• LogD (pH = 7.4): 0.76260716
• Log P: 3.0766993
• Molar Refractivity: 99.7279 cm^3
• Polarizability: 39.386135 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.37
• LOG S: -4.47
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5