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

• ChemBase ID: 223397
• Molecular Formular: C15H15BrN4O
• Molecular Mass: 347.2098
• Monoisotopic Mass: 346.04292312
• SMILES: n1(c2c(cc1)c(Br)ccc2)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cn1ccc2c1cccc2Br)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H15BrN4O/c16-13-2-1-3-14-12(13)5-7-20(14)9-15(21)18-6-4-11-8-17-10-19-11/h1-3,5,7-8,10H,4,6,9H2,(H,17,19)(H,18,21)
• InChIKey: RDFUEXQTIPSEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279307
• PubChem CID: 49652195

CALCULATED PROPERTIES

• Acid pKa: 13.087419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0945411
• LogD (pH = 7.4): 1.8316141
• Log P: 1.883641
• Molar Refractivity: 84.2121 cm^3
• Polarizability: 33.22894 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