3-(3-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-indol-1-yl)propanamide

• ChemBase ID: 451881
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C23H27N3O2/c1-28-22-11-5-3-8-19(22)21-10-6-13-25(21)15-17-16-26(14-12-23(24)27)20-9-4-2-7-18(17)20/h2-5,7-9,11,16,21H,6,10,12-15H2,1H3,(H2,24,27)
• InChIKey: AEVOFQAOSYFODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-indol-1-yl)propanamide
• IUPAC Traditional name: 3-(3-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}indol-1-yl)propanamide
• Synonyms: 3-(3-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.333029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08918717
• LogD (pH = 7.4): 1.4315357
• Log P: 3.1775005
• Molar Refractivity: 111.4771 cm^3
• Polarizability: 44.411816 Å^3
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -5.06
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 7