Ethyl 5-fluoro-7-(methylsulphonyl)-1H-indole-2-carboxylate

• Catalog: OFC849035865
• CAS: 849035-86-5
• Category: Fluorinated Indoles
• MDL Number: MFCD04037957

• IUPAC Name: ethyl 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylate
• InChI: InChI=1S/C12H12FNO4S/c1-3-18-12(15)9-5-7-4-8(13)6-10(11(7)14-9)19(2,16)17/h4-6,14H,3H2,1-2H3
• InChI Key: BPJOSZUWFHFTFE-UHFFFAOYSA-N
• Isomeric SMILES: CCOC(=O)C1=CC2=CC(=CC(=C2N1)S(=O)(=O)C)F

• Molecular Formula: C12H12FNO4S
• Molecular Weight: 285.29
• Melting Point: 64-66 °C

• XLogP3-AA: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 285.04710720 g/mol
• Monoisotopic Mass: 285.04710720 g/mol
• Topological Polar Surface Area: 84.6Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 447