4-bromo-6-methoxy-1H-indole

• ChemBase ID: 813289
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: c1cc2c(cc(cc2[nH]1)OC)Br
• Canonical SMILES: COc1cc(Br)c2c(c1)[nH]cc2
• InChI: InChI=1S/C9H8BrNO/c1-12-6-4-8(10)7-2-3-11-9(7)5-6/h2-5,11H,1H3
• InChIKey: CZJYKEPYJHPVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methoxy-1H-indole
• IUPAC Traditional name: 4-bromo-6-methoxy-1H-indole
• Synonyms: 4-BROMO-6-METHOXYINDOLE

Database IDs

• CAS Number: 393553-55-4

CALCULATED PROPERTIES

• Acid pKa: 16.062422
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6830893
• LogD (pH = 7.4): 2.6830893
• Log P: 2.6830893
• Molar Refractivity: 51.2305 cm^3
• Polarizability: 20.75711 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%