2-(5-bromo-1H-indol-3-yl)-N-(4-fluorophenyl)-2-oxoacetamide

• ChemBase ID: 95506
• Molecular Formular: C16H10BrFN2O2
• Molecular Mass: 361.1652032
• Monoisotopic Mass: 359.99096779
• SMILES: [nH]1cc(c2cc(ccc12)Br)C(=O)C(=O)Nc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C(=O)c1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C16H10BrFN2O2/c17-9-1-6-14-12(7-9)13(8-19-14)15(21)16(22)20-11-4-2-10(18)3-5-11/h1-8,19H,(H,20,22)
• InChIKey: HZYNJXXHRZLEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)-N-(4-fluorophenyl)-2-oxoacetamide
• IUPAC Traditional name: 2-(5-bromo-1H-indol-3-yl)-N-(4-fluorophenyl)-2-oxoacetamide
• Synonyms: N1-(4-fluorophenyl)-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide

Database IDs

• MDL Number: MFCD00829531
• PubChem SID: 162082155
• PubChem CID: 2779878

CALCULATED PROPERTIES

• Acid pKa: 11.596602
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9350057
• LogD (pH = 7.4): 3.9349797
• Log P: 3.935006
• Molar Refractivity: 85.4587 cm^3
• Polarizability: 32.511234 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true