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

• ChemBase ID: 123016
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1(c2c(cc1)cccn2)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ccc2c1nccc2
• InChI: InChI=1S/C10H10N2O2/c1-14-9(13)7-12-6-4-8-3-2-5-11-10(8)12/h2-6H,7H2,1H3
• InChIKey: BOKGUZZEEWDHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217369
• PubChem CID: 23298344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0452948
• LogD (pH = 7.4): 1.0690379
• Log P: 1.0693508
• Molar Refractivity: 50.6906 cm^3
• Polarizability: 20.262264 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true