6-iodo-2,3-dihydro-1H-indole

• ChemBase ID: 78176
• Molecular Formular: C8H8IN
• Molecular Mass: 245.06029
• Monoisotopic Mass: 244.97014726
• SMILES: N1c2cc(ccc2CC1)I
• Canonical SMILES: Ic1ccc2c(c1)NCC2
• InChI: InChI=1S/C8H8IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-2,5,10H,3-4H2
• InChIKey: KGCBZEKELZUOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2,3-dihydro-1H-indole
• IUPAC Traditional name: 6-iodo-2,3-dihydro-1H-indole
• Synonyms: 2,3-Dihydro-6-iodo-1H-indole; 6-Iodoindoline

Database IDs

• CAS Number: 115666-46-1
• MDL Number: MFCD07371641
• PubChem SID: 162042989
• PubChem CID: 11615696

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3928018
• LogD (pH = 7.4): 2.4145722
• Log P: 2.414857
• Molar Refractivity: 52.9239 cm^3
• Polarizability: 19.466915 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant