2-bromo-4-fluoro-N-(1H-indol-5-yl)benzamide

• ChemBase ID: 237444
• Molecular Formular: C15H10BrFN2O
• Molecular Mass: 333.1551032
• Monoisotopic Mass: 331.99605317
• SMILES: c1(C(=O)Nc2cc3c([nH]cc3)cc2)c(cc(cc1)F)Br
• Canonical SMILES: Fc1ccc(c(c1)Br)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H10BrFN2O/c16-13-8-10(17)1-3-12(13)15(20)19-11-2-4-14-9(7-11)5-6-18-14/h1-8,18H,(H,19,20)
• InChIKey: IRRXURZAWFUCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-N-(1H-indol-5-yl)benzamide
• IUPAC Traditional name: 2-bromo-4-fluoro-N-(1H-indol-5-yl)benzamide
• Synonyms: 2-bromo-4-fluoro-N-(1H-indol-5-yl)benzamide

Database IDs

• MDL Number: MFCD22369955
• PubChem SID: 164293354
• PubChem CID: 60862983

CALCULATED PROPERTIES

• Acid pKa: 11.145969
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.0753465
• LogD (pH = 7.4): 4.075273
• Log P: 4.075347
• Molar Refractivity: 80.5172 cm^3
• Polarizability: 30.539604 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.998

Product Information

• Purity: 95%