3-bromo-1-methyl-2-phenyl-1H-indole

• ChemBase ID: 237724
• Molecular Formular: C15H12BrN
• Molecular Mass: 286.16648
• Monoisotopic Mass: 285.01531139
• SMILES: n1(c(c(c2c1cccc2)Br)c1ccccc1)C
• Canonical SMILES: Cn1c2ccccc2c(c1c1ccccc1)Br
• InChI: InChI=1S/C15H12BrN/c1-17-13-10-6-5-9-12(13)14(16)15(17)11-7-3-2-4-8-11/h2-10H,1H3
• InChIKey: SOYJVFMQOKCVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methyl-2-phenyl-1H-indole
• IUPAC Traditional name: 3-bromo-1-methyl-2-phenylindole
• Synonyms: 3-bromo-1-methyl-2-phenyl-1H-indole

Database IDs

• MDL Number: MFCD11179425
• PubChem SID: 164293634
• PubChem CID: 43140138

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.631663
• LogD (pH = 7.4): 4.631663
• Log P: 4.631663
• Molar Refractivity: 74.6777 cm^3
• Polarizability: 30.891455 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 5.315

Product Information

• Purity: 95%