ethyl 1H-indole-5-carboxylate

• ChemBase ID: 89748
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: [nH]1c2c(cc(cc2)C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)9-3-4-10-8(7-9)5-6-12-10/h3-7,12H,2H2,1H3
• InChIKey: PDXPRWCJESNIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-indole-5-carboxylate
• IUPAC Traditional name: ethyl 1H-indole-5-carboxylate
• Synonyms: Ethyl indole-5-carboxylate

Database IDs

• MDL Number: MFCD01074506
• PubChem SID: 162076604
• PubChem CID: 10987040

CALCULATED PROPERTIES

• Acid pKa: 15.662704
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4322927
• LogD (pH = 7.4): 2.4322927
• Log P: 2.4322927
• Molar Refractivity: 53.9184 cm^3
• Polarizability: 21.804707 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant