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

• ChemBase ID: 53744
• Molecular Formular: C11H10INO2
• Molecular Mass: 315.10707
• Monoisotopic Mass: 314.97562657
• SMILES: c1([nH]c2c(c1I)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1I)cccc2
• InChI: InChI=1S/C11H10INO2/c1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10/h3-6,13H,2H2,1H3
• InChIKey: BZVJUWYDEMOJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117637-79-3
• MDL Number: MFCD18157645
• PubChem SID: 162058507
• PubChem CID: 10881580

CALCULATED PROPERTIES

• Acid pKa: 10.129922
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2812295
• LogD (pH = 7.4): 3.2805293
• Log P: 3.2812383
• Molar Refractivity: 67.1584 cm^3
• Polarizability: 26.882757 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 137 °C; 136-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%