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

• ChemBase ID: 227053
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(cn(c2c1cccc2)CCOC)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: COCCn1cc(c2c1cccc2)CC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H22N4O2/c1-24-9-8-22-12-14(16-4-2-3-5-17(16)22)10-18(23)20-7-6-15-11-19-13-21-15/h2-5,11-13H,6-10H2,1H3,(H,19,21)(H,20,23)
• InChIKey: WSKDZPCTRAQJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282963
• PubChem CID: 71754192

CALCULATED PROPERTIES

• Acid pKa: 13.100887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4385778
• LogD (pH = 7.4): 1.175651
• Log P: 1.2276778
• Molar Refractivity: 92.8558 cm^3
• Polarizability: 36.645767 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds