4-bromo-7-methoxy-1H-indole

• ChemBase ID: 289020
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: COc1ccc(Br)c2c1[nH]cc2
• Canonical SMILES: COc1ccc(c2c1[nH]cc2)Br
• InChI: InChI=1S/C9H8BrNO/c1-12-8-3-2-7(10)6-4-5-11-9(6)8/h2-5,11H,1H3
• InChIKey: WCEJDYPAEFIBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-7-methoxy-1H-indole
• IUPAC Traditional name: 4-bromo-7-methoxy-1H-indole
• Synonyms: 4-Bromo-7-methoxy-1H-indole

Database IDs

• CAS Number: 436091-59-7
• MDL Number: MFCD08272257
• PubChem SID: 180674551
• PubChem CID: 46835540

CALCULATED PROPERTIES

• Acid pKa: 15.306667
• 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: 20.763054 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%