3-[3-({[1-(6-methylpyridin-3-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 724857
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: n1(cc(c2c1cccc2)CNC(c1cnc(cc1)C)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNC(c1ccc(nc1)C)C
• InChI: InChI=1S/C20H24N4O/c1-14-7-8-16(11-22-14)15(2)23-12-17-13-24(10-9-20(21)25)19-6-4-3-5-18(17)19/h3-8,11,13,15,23H,9-10,12H2,1-2H3,(H2,21,25)
• InChIKey: XKAFXKHAENVGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[1-(6-methylpyridin-3-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[1-(6-methylpyridin-3-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[1-(6-methylpyridin-3-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.416365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2384311
• LogD (pH = 7.4): 0.22881912
• Log P: 1.8168321
• Molar Refractivity: 99.3614 cm^3
• Polarizability: 39.808495 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.33
• LOG S: -1.49
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 7