ethyl 5,7-difluoro-3-iodo-1H-indole-2-carboxylate

• ChemBase ID: 289625
• Molecular Formular: C11H8F2INO2
• Molecular Mass: 351.0879964
• Monoisotopic Mass: 350.95678294
• SMILES: O=C(c1[nH]c2c(c1I)cc(cc2F)F)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1I)cc(cc2F)F
• InChI: InChI=1S/C11H8F2INO2/c1-2-17-11(16)10-8(14)6-3-5(12)4-7(13)9(6)15-10/h3-4,15H,2H2,1H3
• InChIKey: MYSHVVLTGACSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,7-difluoro-3-iodo-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5,7-difluoro-3-iodo-1H-indole-2-carboxylate
• Synonyms: Ethyl 5,7-difluoro-3-iodo-1H-indole-2-carboxylate

Database IDs

• CAS Number: 1334499-90-9
• PubChem SID: 180675156
• PubChem CID: 57345884

CALCULATED PROPERTIES

• Acid pKa: 8.5686245
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.566317
• LogD (pH = 7.4): 3.5417373
• Log P: 3.5666423
• Molar Refractivity: 67.5912 cm^3
• Polarizability: 26.559217 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%