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

• ChemBase ID: 579355
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(Cc1cn(c2c1cccc2)CCC(=O)N)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN3O2/c22-19-7-3-1-5-16(19)13-24(11-12-26)14-17-15-25(10-9-21(23)27)20-8-4-2-6-18(17)20/h1-8,15,26H,9-14H2,(H2,23,27)
• InChIKey: XTQPOJYVXYBDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(2-fluorophenyl)methyl](2-hydroxyethyl)amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(2-fluorophenyl)methyl](2-hydroxyethyl)amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-(3-{[(2-fluorobenzyl)(2-hydroxyethyl)amino]methyl}-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.051570777
• LogD (pH = 7.4): 1.7808539
• Log P: 2.3222072
• Molar Refractivity: 104.3114 cm^3
• Polarizability: 41.010788 Å^3
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -4.18
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 9