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

• ChemBase ID: 115684
• Molecular Formular: C14H10BrN
• Molecular Mass: 272.1399
• Monoisotopic Mass: 270.99966133
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10BrN/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,16H
• InChIKey: BWEPILBIWVZIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1H-indole
• IUPAC Traditional name: 2-(4-bromophenyl)-1H-indole
• Synonyms: 2-(4-Bromophenyl)-1H-indole

Database IDs

• MDL Number: MFCD00459394
• PubChem SID: 162101406
• PubChem CID: 623252

CALCULATED PROPERTIES

• Acid pKa: 15.089871
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.407987
• LogD (pH = 7.4): 4.407987
• Log P: 4.407987
• Molar Refractivity: 69.781 cm^3
• Polarizability: 29.114635 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.031

Product Information

• Purity: 95+%