methyl 3-iodo-1H-indole-6-carboxylate

• ChemBase ID: 77316
• Molecular Formular: C10H8INO2
• Molecular Mass: 301.08049
• Monoisotopic Mass: 300.9599765
• SMILES: [nH]1c2cc(ccc2c(c1)I)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]cc2I
• InChI: InChI=1S/C10H8INO2/c1-14-10(13)6-2-3-7-8(11)5-12-9(7)4-6/h2-5,12H,1H3
• InChIKey: WUFYFIRKVXAESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodo-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 3-iodo-1H-indole-6-carboxylate
• Synonyms: Methyl 3-iodo-1H-indole-6-carboxylate 97%; methyl 3-iodo-1H-indole-6-carboxylate

Database IDs

• CAS Number: 850374-98-0
• MDL Number: MFCD06797504
• PubChem SID: 162042189
• PubChem CID: 7127830

CALCULATED PROPERTIES

• Acid pKa: 13.256555
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0044293
• LogD (pH = 7.4): 3.0044286
• Log P: 3.0044293
• Molar Refractivity: 62.5323 cm^3
• Polarizability: 25.056879 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150(dec.)°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%