6-bromo-2-(4-bromophenyl)-1H-indole

• ChemBase ID: 162766
• Molecular Formular: C14H9Br2N
• Molecular Mass: 351.03596
• Monoisotopic Mass: 348.91017329
• SMILES: c1c(cc2c(c1)cc([nH]2)c1ccc(cc1)Br)Br
• Canonical SMILES: Brc1ccc(cc1)c1[nH]c2c(c1)ccc(c2)Br
• InChI: InChI=1S/C14H9Br2N/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,17H
• InChIKey: JCJZRKBSYWJRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(4-bromophenyl)-1H-indole
• IUPAC Traditional name: 6-bromo-2-(4-bromophenyl)-1H-indole
• Synonyms: 6-Bromo-2-(4-bromophenyl)indole

Database IDs

• CAS Number: 28718-96-9
• PubChem SID: 162256901
• PubChem CID: 13303298

CALCULATED PROPERTIES

• Acid pKa: 14.816977
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.1767397
• LogD (pH = 7.4): 5.1767397
• Log P: 5.1767397
• Molar Refractivity: 77.4038 cm^3
• Polarizability: 31.833727 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid