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

• ChemBase ID: 63171
• Molecular Formular: C20H14N2O3S
• Molecular Mass: 362.40176
• Monoisotopic Mass: 362.07251332
• SMILES: c1(C(=O)c2ccccc2)n(S(=O)(=O)c2ccccc2)c2c(cccn2)c1
• Canonical SMILES: O=C(c1cc2c(n1S(=O)(=O)c1ccccc1)nccc2)c1ccccc1
• InChI: InChI=1S/C20H14N2O3S/c23-19(15-8-3-1-4-9-15)18-14-16-10-7-13-21-20(16)22(18)26(24,25)17-11-5-2-6-12-17/h1-14H
• InChIKey: FPIGQHZPFIZNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-1-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 2-benzoyl-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine
• Synonyms: Phenyl(1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)methanon

Database IDs

• CAS Number: 1198283-74-7
• MDL Number: MFCD12912595
• PubChem SID: 162028910
• PubChem CID: 49759096

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.530521
• LogD (pH = 7.4): 3.5305254
• Log P: 3.5305257
• Molar Refractivity: 98.4135 cm^3
• Polarizability: 39.349 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%