4-bromo-3-methyl-1H-indole

• ChemBase ID: 287669
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: Cc1c[nH]c2c1c(Br)ccc2
• Canonical SMILES: Cc1c[nH]c2c1c(Br)ccc2
• InChI: InChI=1S/C9H8BrN/c1-6-5-11-8-4-2-3-7(10)9(6)8/h2-5,11H,1H3
• InChIKey: HQYNWUZMWCHKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-1H-indole
• IUPAC Traditional name: 4-bromo-3-methyl-1H-indole
• Synonyms: 4-Bromo-3-methyl-1H-indole

Database IDs

• CAS Number: 475039-81-7
• MDL Number: MFCD15144591
• PubChem SID: 180673200
• PubChem CID: 52987704

CALCULATED PROPERTIES

• Acid pKa: 17.22108
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3541818
• LogD (pH = 7.4): 3.3541818
• Log P: 3.3541818
• Molar Refractivity: 49.8085 cm^3
• Polarizability: 19.96719 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%