3-[3-({[1-(2,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 420422
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(C(c1c(cc(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(OC)ccc1C(N(Cc1cn(c2c1cccc2)CCC(=O)N)C)C
• InChI: InChI=1S/C23H29N3O3/c1-16(19-10-9-18(28-3)13-22(19)29-4)25(2)14-17-15-26(12-11-23(24)27)21-8-6-5-7-20(17)21/h5-10,13,15-16H,11-12,14H2,1-4H3,(H2,24,27)
• InChIKey: GPBPGOPTZNSVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[1-(2,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[1-(2,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-(3-{[[1-(2,4-dimethoxyphenyl)ethyl](methyl)amino]methyl}-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.471844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12402198
• LogD (pH = 7.4): 1.880761
• Log P: 2.9708397
• Molar Refractivity: 115.1479 cm^3
• Polarizability: 45.797047 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -5.0
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 9