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

• ChemBase ID: 286869
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: O=C(c1[nH]c2c(c1)cc(cc2)F)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C10H8FNO2/c1-14-10(13)9-5-6-4-7(11)2-3-8(6)12-9/h2-5,12H,1H3
• InChIKey: QUZGGDBUGGJROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 167631-84-7
• PubChem SID: 180672400
• PubChem CID: 4777819

CALCULATED PROPERTIES

• Acid pKa: 11.332097
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1381872
• LogD (pH = 7.4): 2.1381433
• Log P: 2.138188
• Molar Refractivity: 49.2637 cm^3
• Polarizability: 19.62136 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%