ethyl 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 289626
• Molecular Formular: C10H8FIN2O2
• Molecular Mass: 334.0855932
• Monoisotopic Mass: 333.96145373
• SMILES: O=C(c1c(I)c2cc(F)cnc2[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1I)cc(cn2)F
• InChI: InChI=1S/C10H8FIN2O2/c1-2-16-10(15)8-7(12)6-3-5(11)4-13-9(6)14-8/h3-4H,2H2,1H3,(H,13,14)
• InChIKey: WHTZWVMGSRHIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Ethyl 5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 1334499-86-3
• PubChem SID: 180675157
• PubChem CID: 57345885

CALCULATED PROPERTIES

• Acid pKa: 9.309013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.573662
• LogD (pH = 7.4): 2.5690627
• Log P: 2.57373
• Molar Refractivity: 65.1705 cm^3
• Polarizability: 25.320677 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%