N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase ID: 227268
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H18N4O/c1-20-10-12(14-4-2-3-5-15(14)20)8-16(21)18-7-6-13-9-17-11-19-13/h2-5,9-11H,6-8H2,1H3,(H,17,19)(H,18,21)
• InChIKey: PBVNDXOFUKINOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-methylindol-3-yl)acetamide

Database IDs

• PubChem SID: 164283178
• PubChem CID: 71754398

CALCULATED PROPERTIES

• Acid pKa: 13.100958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.48555332
• LogD (pH = 7.4): 1.2226264
• Log P: 1.2746533
• Molar Refractivity: 81.8123 cm^3
• Polarizability: 32.27995 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds