N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1H-indole-5-carboxamide

• ChemBase ID: 843880
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: C(=O)(c1cc2c([nH]cc2)cc1)NCC1CN(CC(C)(C)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)NCC1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H27N3O/c1-19(2,3)13-22-9-7-14(12-22)11-21-18(23)16-4-5-17-15(10-16)6-8-20-17/h4-6,8,10,14,20H,7,9,11-13H2,1-3H3,(H,21,23)
• InChIKey: ZFNAHDVCOJVDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1H-indole-5-carboxamide
• IUPAC Traditional name: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1H-indole-5-carboxamide
• Synonyms: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.94126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5777099
• LogD (pH = 7.4): 0.52695614
• Log P: 2.853023
• Molar Refractivity: 94.8312 cm^3
• Polarizability: 37.616127 Å^3
• Polar Surface Area: 48.13 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: 2.98
• LOG S: -4.03
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5