[2-(1H-indol-3-yl)ethyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase ID: 560463
• Molecular Formular: C22H27N3
• Molecular Mass: 333.46988
• Monoisotopic Mass: 333.22049788
• SMILES: N1(CC(CN(CCc2c[nH]c3c2cccc3)C)CC1)c1ccccc1
• Canonical SMILES: CN(CC1CCN(C1)c1ccccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N3/c1-24(13-12-19-15-23-22-10-6-5-9-21(19)22)16-18-11-14-25(17-18)20-7-3-2-4-8-20/h2-10,15,18,23H,11-14,16-17H2,1H3
• InChIKey: UBBZPQXZIAOMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• Synonyms: 2-(1H-indol-3-yl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.164833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81641096
• LogD (pH = 7.4): 1.7943645
• Log P: 4.2775807
• Molar Refractivity: 106.51 cm^3
• Polarizability: 41.850784 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.34
• LOG S: -5.11
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 6