1-(benzenesulfonyl)-4-bromo-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 63407
• Molecular Formular: C13H9BrN2O2S
• Molecular Mass: 337.19176
• Monoisotopic Mass: 335.95681054
• SMILES: c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Br
• Canonical SMILES: Brc1ccnc2c1ccn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H9BrN2O2S/c14-12-6-8-15-13-11(12)7-9-16(13)19(17,18)10-4-2-1-3-5-10/h1-9H
• InChIKey: HSCQVANUQCLSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-bromo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine
• Synonyms: 4-Bromo-1-benzenesulfonyl-7-azaindole; 1-Benzenesulfonyl-4-bromo-7-azaindole

Database IDs

• CAS Number: 889939-25-7
• MDL Number: MFCD08443800
• PubChem SID: 162029146
• PubChem CID: 45074561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9199224
• LogD (pH = 7.4): 2.919924
• Log P: 2.919924
• Molar Refractivity: 75.5833 cm^3
• Polarizability: 30.481245 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%