ethyl 1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 292981
• Molecular Formular: C17H16N2O4S
• Molecular Mass: 344.38494
• Monoisotopic Mass: 344.083078
• SMILES: O=C(c1cc2cccnc2n1S(=O)(=O)c1ccc(C)cc1)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(n1S(=O)(=O)c1ccc(cc1)C)nccc2
• InChI: InChI=1S/C17H16N2O4S/c1-3-23-17(20)15-11-13-5-4-10-18-16(13)19(15)24(21,22)14-8-6-12(2)7-9-14/h4-11H,3H2,1-2H3
• InChIKey: MUVYZWCQIYKAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 1-(4-methylbenzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Ethyl 1-tosyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 1265235-20-8
• PubChem SID: 180678512
• PubChem CID: 70700937

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.944852
• LogD (pH = 7.4): 2.9448786
• Log P: 2.9448788
• Molar Refractivity: 89.6531 cm^3
• Polarizability: 35.743507 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%