ethyl 1H-pyrrolo[2,3-b]quinoline-2-carboxylate

• ChemBase ID: 115436
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c12[nH]c(cc2cc2c(n1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)nc1c(c2)cccc1
• InChI: InChI=1S/C14H12N2O2/c1-2-18-14(17)12-8-10-7-9-5-3-4-6-11(9)15-13(10)16-12/h3-8H,2H2,1H3,(H,15,16)
• InChIKey: MVYFBDMUJHTBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-pyrrolo[2,3-b]quinoline-2-carboxylate
• IUPAC Traditional name: ethyl 1H-pyrrolo[2,3-b]quinoline-2-carboxylate
• Synonyms: ethyl 1H-pyrrolo[2,3-b]quinoline-2-carboxylate

Database IDs

• MDL Number: MFCD16652894
• PubChem SID: 162101313
• PubChem CID: 33677291

CALCULATED PROPERTIES

• Acid pKa: 10.742544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.77204
• LogD (pH = 7.4): 2.8755023
• Log P: 2.8774107
• Molar Refractivity: 67.6698 cm^3
• Polarizability: 27.77774 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.006

Product Information

• Purity: 95+%