3-iodo-5-methoxy-6-(trifluoromethyl)-1H-indole

• ChemBase ID: 43796
• Molecular Formular: C10H7F3INO
• Molecular Mass: 341.0683596
• Monoisotopic Mass: 340.95244651
• SMILES: c1(C(F)(F)F)cc2c(cc1OC)c(c[nH]2)I
• Canonical SMILES: COc1cc2c(I)c[nH]c2cc1C(F)(F)F
• InChI: InChI=1S/C10H7F3INO/c1-16-9-2-5-7(14)4-15-8(5)3-6(9)10(11,12)13/h2-4,15H,1H3
• InChIKey: XATNKZPTOXCYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-methoxy-6-(trifluoromethyl)-1H-indole
• IUPAC Traditional name: 3-iodo-5-methoxy-6-(trifluoromethyl)-1H-indole
• Synonyms: 3-Iodo-5-methoxy-6-(trifluoromethyl)-1H-indole

Database IDs

• MDL Number: MFCD12498701
• PubChem SID: 162048559
• PubChem CID: 45588289

CALCULATED PROPERTIES

• Acid pKa: 15.181288
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7211294
• LogD (pH = 7.4): 3.7211294
• Log P: 3.7211294
• Molar Refractivity: 62.9439 cm^3
• Polarizability: 24.524519 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 °C; 130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%