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

• ChemBase ID: 542641
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(C1CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C23H27N3O2/c1-28-22-9-5-2-6-17(22)14-26(19-10-11-19)16-18-15-25(13-12-23(24)27)21-8-4-3-7-20(18)21/h2-9,15,19H,10-14,16H2,1H3,(H2,24,27)
• InChIKey: MVHFSDMLKARHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.33456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4026645
• LogD (pH = 7.4): 2.1696215
• Log P: 3.1775005
• Molar Refractivity: 111.4771 cm^3
• Polarizability: 44.41229 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: 3.37
• LOG S: -4.83
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 9