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

• ChemBase ID: 226875
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(NCCc1c[nH]cn1)CCCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H22N4O/c1-22-12-14(16-6-2-3-7-17(16)22)5-4-8-18(23)20-10-9-15-11-19-13-21-15/h2-3,6-7,11-13H,4-5,8-10H2,1H3,(H,19,21)(H,20,23)
• InChIKey: UHTHUTDWIWDIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282785
• PubChem CID: 71754023

CALCULATED PROPERTIES

• Acid pKa: 13.101279
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3746903
• LogD (pH = 7.4): 2.1117637
• Log P: 2.1637907
• Molar Refractivity: 91.0143 cm^3
• Polarizability: 35.97096 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds