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

• ChemBase ID: 473823
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: n1(cc(c2c1cccc2)CNCCCc1ccncc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCCc1ccncc1
• InChI: InChI=1S/C20H24N4O/c21-20(25)9-13-24-15-17(18-5-1-2-6-19(18)24)14-23-10-3-4-16-7-11-22-12-8-16/h1-2,5-8,11-12,15,23H,3-4,9-10,13-14H2,(H2,21,25)
• InChIKey: VPNIPGWVBPECAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.568985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5545748
• LogD (pH = 7.4): -0.5888528
• Log P: 2.0021167
• Molar Refractivity: 99.7071 cm^3
• Polarizability: 39.810787 Å^3
• Polar Surface Area: 72.94 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: 1.84
• LOG S: -1.93
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 9