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

• ChemBase ID: 88642
• Molecular Formular: C16H14N2O4S
• Molecular Mass: 330.35836
• Monoisotopic Mass: 330.06742794
• SMILES: n1c2c(ccc1)n(c(c2)C(=O)OC)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(cc1)C)cccn2
• InChI: InChI=1S/C16H14N2O4S/c1-11-5-7-12(8-6-11)23(20,21)18-14-4-3-9-17-13(14)10-15(18)16(19)22-2/h3-10H,1-2H3
• InChIKey: ZPNINBMTDIALTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-methylbenzenesulfonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(4-methylbenzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carboxylate
• Synonyms: Methyl 1-[(4-methylphenyl)sulphonyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate; Methyl 1-tosyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate; Methyl 1-(toluene-4-sulphonyl)-4-azaindole-2-carboxylate

Database IDs

• CAS Number: 952182-32-0
• PubChem SID: 162075563
• PubChem CID: 45073286

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5633347
• LogD (pH = 7.4): 2.605886
• Log P: 2.6064591
• Molar Refractivity: 84.5799 cm^3
• Polarizability: 34.5673 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant