2-(5-bromo-1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide

• ChemBase ID: 80274
• Molecular Formular: C18H15BrN2O2
• Molecular Mass: 371.2279
• Monoisotopic Mass: 370.03168973
• SMILES: [nH]1cc(c2c1ccc(c2)Br)C(=O)C(=O)NCCc1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)c(c[nH]2)C(=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C18H15BrN2O2/c19-13-6-7-16-14(10-13)15(11-21-16)17(22)18(23)20-9-8-12-4-2-1-3-5-12/h1-7,10-11,21H,8-9H2,(H,20,23)
• InChIKey: QCSHSZGFQAWHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-(5-bromo-1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
• Synonyms: N1-phenethyl-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide

Database IDs

• MDL Number: MFCD00829500
• PubChem SID: 162067394
• PubChem CID: 2775968

CALCULATED PROPERTIES

• Acid pKa: 12.035951
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7878697
• LogD (pH = 7.4): 3.7878604
• Log P: 3.78787
• Molar Refractivity: 93.0515 cm^3
• Polarizability: 36.43829 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true