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

• ChemBase ID: 702520
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1(cc(c2c1cccc2)CNCCc1ccncc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCc1ccncc1
• InChI: InChI=1S/C19H22N4O/c20-19(24)8-12-23-14-16(17-3-1-2-4-18(17)23)13-22-11-7-15-5-9-21-10-6-15/h1-6,9-10,14,22H,7-8,11-13H2,(H2,20,24)
• InChIKey: GWMYQMIVUKKMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.568985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8744155
• LogD (pH = 7.4): -0.8873554
• Log P: 1.557548
• Molar Refractivity: 95.1061 cm^3
• Polarizability: 37.964005 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.47
• LOG S: -1.5
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 8