methyl 4-fluoro-1H-indole-2-carboxylate

• ChemBase ID: 35991
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: c1ccc2[nH]c(cc2c1F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cccc2F
• InChI: InChI=1S/C10H8FNO2/c1-14-10(13)9-5-6-7(11)3-2-4-8(6)12-9/h2-5,12H,1H3
• InChIKey: JXXLBPLHQYAPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4-fluoro-1H-indole-2-carboxylate
• Synonyms: Methyl 4-fluoro-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD06653401
• PubChem SID: 160999298
• PubChem CID: 4715435

CALCULATED PROPERTIES

• Acid pKa: 11.005853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1381867
• LogD (pH = 7.4): 2.1380935
• Log P: 2.138188
• Molar Refractivity: 49.2637 cm^3
• Polarizability: 19.625853 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.711

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%