4-bromo-2-methyl-1H-indole

• ChemBase ID: 288569
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: Cc1[nH]c2c(c1)c(ccc2)Br
• Canonical SMILES: Cc1cc2c([nH]1)cccc2Br
• InChI: InChI=1S/C9H8BrN/c1-6-5-7-8(10)3-2-4-9(7)11-6/h2-5,11H,1H3
• InChIKey: MXRPXKYWAYTGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-1H-indole
• IUPAC Traditional name: 4-bromo-2-methyl-1H-indole
• Synonyms: 4-Bromo-2-methyl-1H-indole

Database IDs

• CAS Number: 6127-18-0
• PubChem SID: 180674100
• PubChem CID: 21814566

CALCULATED PROPERTIES

• Acid pKa: 16.324732
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0403218
• LogD (pH = 7.4): 3.0403218
• Log P: 3.0403218
• Molar Refractivity: 49.917 cm^3
• Polarizability: 19.965364 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%