methyl 3,5-diiodo-1H-indole-2-carboxylate

• ChemBase ID: 42702
• Molecular Formular: C10H7I2NO2
• Molecular Mass: 426.97702
• Monoisotopic Mass: 426.85662447
• SMILES: c1(c(c2c([nH]1)ccc(c2)I)I)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1I)cc(cc2)I
• InChI: InChI=1S/C10H7I2NO2/c1-15-10(14)9-8(12)6-4-5(11)2-3-7(6)13-9/h2-4,13H,1H3
• InChIKey: DSDHHKFKQJKTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-diiodo-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3,5-diiodo-1H-indole-2-carboxylate
• Synonyms: Methyl 3,5-diiodo-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD06200993
• PubChem SID: 162047465
• PubChem CID: 2764556

CALCULATED PROPERTIES

• Acid pKa: 10.050798
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8533642
• LogD (pH = 7.4): 3.8525243
• Log P: 3.853375
• Molar Refractivity: 75.7723 cm^3
• Polarizability: 30.470016 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211 °C; 209-211°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%