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

• ChemBase ID: 653659
• Molecular Formular: C20H22ClN3O
• Molecular Mass: 355.86118
• Monoisotopic Mass: 355.14514002
• SMILES: n1(cc(c2c1cccc2)CNC(c1ccc(cc1)Cl)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H22ClN3O/c1-14(15-6-8-17(21)9-7-15)23-12-16-13-24(11-10-20(22)25)19-5-3-2-4-18(16)19/h2-9,13-14,23H,10-12H2,1H3,(H2,22,25)
• InChIKey: RQKXJJHPOUHAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.441828
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.38775542
• LogD (pH = 7.4): 1.6889595
• Log P: 3.507179
• Molar Refractivity: 101.7316 cm^3
• Polarizability: 40.782467 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.05
• LOG S: -4.4
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 7