6-iodo-1H-indole

• ChemBase ID: 288235
• Molecular Formular: C8H6IN
• Molecular Mass: 243.04441
• Monoisotopic Mass: 242.9544972
• SMILES: Ic1cc2c(cc[nH]2)cc1
• Canonical SMILES: Ic1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
• InChIKey: UYFYWUXBZHYQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 115666-47-2
• MDL Number: MFCD09880048
• PubChem SID: 180673766
• PubChem CID: 10999215

CALCULATED PROPERTIES

• Acid pKa: 16.17992
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0009522
• LogD (pH = 7.4): 3.0009522
• Log P: 3.0009522
• Molar Refractivity: 50.507 cm^3
• Polarizability: 20.521824 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%