6-iodo-5-methyl-1H-indole

• ChemBase ID: 292707
• Molecular Formular: C9H8IN
• Molecular Mass: 257.07099
• Monoisotopic Mass: 256.97014726
• SMILES: Cc1cc2c([nH]cc2)cc1I
• Canonical SMILES: Ic1cc2[nH]ccc2cc1C
• InChI: InChI=1S/C9H8IN/c1-6-4-7-2-3-11-9(7)5-8(6)10/h2-5,11H,1H3
• InChIKey: AIVZYBIUNRWFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-5-methyl-1H-indole
• IUPAC Traditional name: 6-iodo-5-methyl-1H-indole
• Synonyms: 6-Iodo-5-methyl-1H-indole

Database IDs

• CAS Number: 1026581-42-9
• PubChem SID: 180678238
• PubChem CID: 10706264

CALCULATED PROPERTIES

• Acid pKa: 16.475325
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.5143738
• LogD (pH = 7.4): 3.5143738
• Log P: 3.5143738
• Molar Refractivity: 55.5482 cm^3
• Polarizability: 22.273018 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%