methyl 2-{3-formyl-1H-pyrrolo[2,3-b]pyridin-1-yl}acetate

• ChemBase ID: 121088
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(c2c(c(c1)C=O)cccn2)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1nccc2)C=O
• InChI: InChI=1S/C11H10N2O3/c1-16-10(15)6-13-5-8(7-14)9-3-2-4-12-11(9)13/h2-5,7H,6H2,1H3
• InChIKey: BZFMQVUHSWPYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{3-formyl-1H-pyrrolo[2,3-b]pyridin-1-yl}acetate
• IUPAC Traditional name: methyl 2-{3-formylpyrrolo[2,3-b]pyridin-1-yl}acetate
• Synonyms: methyl 2-(3-formyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetate

Database IDs

• PubChem SID: 162215441
• PubChem CID: 60179208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77748924
• LogD (pH = 7.4): 0.78179795
• Log P: 0.7818532
• Molar Refractivity: 57.2746 cm^3
• Polarizability: 22.1829 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true