ethyl 3-formyl-1H-indole-2-carboxylate

• ChemBase ID: 42764
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(c2c([nH]1)cccc2)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C=O)cccc2
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)11-9(7-14)8-5-3-4-6-10(8)13-11/h3-7,13H,2H2,1H3
• InChIKey: UHTMDXSOGQARCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-formyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-formyl-1H-indole-2-carboxylate
• Synonyms: Ethyl 3-formyl-1H-indole-2-carboxylate

Database IDs

• CAS Number: 18450-27-6
• MDL Number: MFCD01463252
• PubChem SID: 162047527
• PubChem CID: 5107764

CALCULATED PROPERTIES

• Acid pKa: 8.968928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0646667
• LogD (pH = 7.4): 2.054667
• Log P: 2.0647962
• Molar Refractivity: 60.3799 cm^3
• Polarizability: 23.703302 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%