ethyl 3-iodo-5-nitro-1H-indole-2-carboxylate

• ChemBase ID: 54647
• Molecular Formular: C11H9IN2O4
• Molecular Mass: 360.10463
• Monoisotopic Mass: 359.96070478
• SMILES: c1(c(c2c([nH]1)ccc([N+](=O)[O-])c2)I)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1I)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H9IN2O4/c1-2-18-11(15)10-9(12)7-5-6(14(16)17)3-4-8(7)13-10/h3-5,13H,2H2,1H3
• InChIKey: ZKUXGUWRSZESPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-iodo-5-nitro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-iodo-5-nitro-1H-indole-2-carboxylate
• Synonyms: Ethyl 3-iodo-5-nitro-1H-indole-2-carboxylate; 2-(Ethoxycarbonyl)-3-iodo-5-nitro-1H-indole; Ethyl 3-iodo-5-nitro-1H-indole-2-carboxylate 95+%

Database IDs

• CAS Number: 494854-46-5
• MDL Number: MFCD18651761
• PubChem SID: 162059410
• PubChem CID: 53396392

CALCULATED PROPERTIES

• Acid pKa: 9.141312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2211354
• LogD (pH = 7.4): 3.2143786
• Log P: 3.2212224
• Molar Refractivity: 74.4831 cm^3
• Polarizability: 28.94785 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 277 °C; 276-277°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%