N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase ID: 226470
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H16N4O/c1-19-7-5-11-2-3-12(8-14(11)19)15(20)17-6-4-13-9-16-10-18-13/h2-3,5,7-10H,4,6H2,1H3,(H,16,18)(H,17,20)
• InChIKey: QUWLOFAYQSEWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-1-methylindole-6-carboxamide

Database IDs

• PubChem SID: 164282380
• PubChem CID: 71753635

CALCULATED PROPERTIES

• Acid pKa: 13.096261
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.50538933
• LogD (pH = 7.4): 1.2424614
• Log P: 1.294488
• Molar Refractivity: 77.7609 cm^3
• Polarizability: 30.220097 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds