methyl 5-fluoro-3-formyl-1H-indole-2-carboxylate

• ChemBase ID: 120635
• Molecular Formular: C11H8FNO3
• Molecular Mass: 221.1845232
• Monoisotopic Mass: 221.04882134
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1C=O)cc(cc2)F
• InChI: InChI=1S/C11H8FNO3/c1-16-11(15)10-8(5-14)7-4-6(12)2-3-9(7)13-10/h2-5,13H,1H3
• InChIKey: RFUMCHQBRAGPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-fluoro-3-formyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5-fluoro-3-formyl-1H-indole-2-carboxylate
• Synonyms: methyl 5-fluoro-3-formyl-1H-indole-2-carboxylate

Database IDs

• CAS Number: 843629-51-6
• PubChem SID: 162214988
• PubChem CID: 934513

CALCULATED PROPERTIES

• Acid pKa: 9.0024185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8505703
• LogD (pH = 7.4): 1.8413023
• Log P: 1.8506901
• Molar Refractivity: 55.8477 cm^3
• Polarizability: 21.556374 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%