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

• ChemBase ID: 64449
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c12c([nH]c(c1)C(=O)OC)nccc2SC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)nccc2SC
• InChI: InChI=1S/C10H10N2O2S/c1-14-10(13)7-5-6-8(15-2)3-4-11-9(6)12-7/h3-5H,1-2H3,(H,11,12)
• InChIKey: WZLRAIPOSYOHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-(methylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 4-methylsulfanyl-7-azaindole-2-carboxylate

Database IDs

• CAS Number: 688356-75-4
• MDL Number: MFCD10699208
• PubChem SID: 162030188
• PubChem CID: 37818560

CALCULATED PROPERTIES

• Acid pKa: 10.0683155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7430881
• LogD (pH = 7.4): 1.7719918
• Log P: 1.7734927
• Molar Refractivity: 59.6019 cm^3
• Polarizability: 23.298164 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false