3-(4-bromobenzoyl)-1H-indole

• ChemBase ID: 240136
• Molecular Formular: C15H10BrNO
• Molecular Mass: 300.15
• Monoisotopic Mass: 298.99457595
• SMILES: c1(c[nH]c2c1cccc2)C(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H10BrNO/c16-11-7-5-10(6-8-11)15(18)13-9-17-14-4-2-1-3-12(13)14/h1-9,17H
• InChIKey: NOHMBINTTHCYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromobenzoyl)-1H-indole
• IUPAC Traditional name: 3-(4-bromobenzoyl)-1H-indole
• Synonyms: 3-(4-bromobenzoyl)-1H-indole

Database IDs

• MDL Number: MFCD11545383
• PubChem SID: 164296046
• PubChem CID: 43339285

CALCULATED PROPERTIES

• Molar Refractivity: 75.3428 cm^3
• Polarizability: 29.838573 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.368199
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3001137
• LogD (pH = 7.4): 4.300113
• Log P: 4.3001137

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.517

Product Information

• Purity: 95%