2-iodo-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 36077
• Molecular Formular: C13H14INO2
• Molecular Mass: 343.16023
• Monoisotopic Mass: 343.00692669
• SMILES: c1cc2c(cc1OC)c(c(n2C)C)C(=O)CI
• Canonical SMILES: ICC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C13H14INO2/c1-8-13(12(16)7-14)10-6-9(17-3)4-5-11(10)15(8)2/h4-6H,7H2,1-3H3
• InChIKey: IWDPQQZCTAJEGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-iodo-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
• Synonyms: 2-Iodo-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-ethanone

Database IDs

• MDL Number: MFCD12027485
• PubChem SID: 160999384
• PubChem CID: 25219872

CALCULATED PROPERTIES

• Acid pKa: 15.433054
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8407824
• LogD (pH = 7.4): 2.8407824
• Log P: 2.8407824
• Molar Refractivity: 77.1407 cm^3
• Polarizability: 30.197428 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false