7-bromo-1,1,2-trimethyl-1H-benzo[e]indole

• ChemBase ID: 286995
• Molecular Formular: C15H14BrN
• Molecular Mass: 288.18236
• Monoisotopic Mass: 287.03096145
• SMILES: CC1=Nc2c(c3ccc(Br)cc3cc2)C1(C)C
• Canonical SMILES: Brc1ccc2c(c1)ccc1c2C(C)(C)C(=N1)C
• InChI: InChI=1S/C15H14BrN/c1-9-15(2,3)14-12-6-5-11(16)8-10(12)4-7-13(14)17-9/h4-8H,1-3H3
• InChIKey: OJKFWXNRBKESAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,1,2-trimethyl-1H-benzo[e]indole
• IUPAC Traditional name: 7-bromo-1,1,2-trimethylbenzo[e]indole
• Synonyms: 7-Bromo-1,1,2-trimethyl-1H-benzo[e]indole

Database IDs

• CAS Number: 879713-65-2
• PubChem SID: 180672526
• PubChem CID: 27281663

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8741364
• LogD (pH = 7.4): 4.984747
• Log P: 4.9863625
• Molar Refractivity: 76.7528 cm^3
• Polarizability: 29.656631 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%