3-bromo-2-methyl-1-(4-methylbenzenesulfonyl)-1H-indole

• ChemBase ID: 813804
• Molecular Formular: C16H14BrNO2S
• Molecular Mass: 364.25686
• Monoisotopic Mass: 362.99286169
• SMILES: c1(c(c2ccccc2n1S(=O)(=O)c1ccc(cc1)C)Br)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1c2ccccc2c(c1C)Br
• InChI: InChI=1S/C16H14BrNO2S/c1-11-7-9-13(10-8-11)21(19,20)18-12(2)16(17)14-5-3-4-6-15(14)18/h3-10H,1-2H3
• InChIKey: AJFNSCYOYDUHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methyl-1-(4-methylbenzenesulfonyl)-1H-indole
• IUPAC Traditional name: 3-bromo-2-methyl-1-(4-methylbenzenesulfonyl)indole
• Synonyms: 3-bromo-2-methyl-1-tosyl-1H-indole

Database IDs

• CAS Number: 1060812-81-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.483117
• LogD (pH = 7.4): 4.483117
• Log P: 4.483117
• Molar Refractivity: 87.9785 cm^3
• Polarizability: 35.47267 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%