2-[3-({cyclopropyl[(3-ethoxyphenyl)methyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase ID: 569576
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: n1(cc(c2c1cccc2)CN(C1CC1)Cc1cc(OCC)ccc1)CC(=O)N
• Canonical SMILES: CCOc1cccc(c1)CN(C1CC1)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C23H27N3O2/c1-2-28-20-7-5-6-17(12-20)13-25(19-10-11-19)14-18-15-26(16-23(24)27)22-9-4-3-8-21(18)22/h3-9,12,15,19H,2,10-11,13-14,16H2,1H3,(H2,24,27)
• InChIKey: MOBVEVJNLFSYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({cyclopropyl[(3-ethoxyphenyl)methyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-({cyclopropyl[(3-ethoxyphenyl)methyl]amino}methyl)indol-1-yl]acetamide
• Synonyms: 2-(3-{[cyclopropyl(3-ethoxybenzyl)amino]methyl}-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.137959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1609501
• LogD (pH = 7.4): 1.8060393
• Log P: 3.2972956
• Molar Refractivity: 111.5263 cm^3
• Polarizability: 44.41149 Å^3
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -5.07
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 9