5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione

C12H9F4NO2S — CID 106893794

IUPAC5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
SMILESCc1cc(F)cc2c1N(CCSC(F)(F)F)C(=O)C2=O
InChIInChI=1S/C12H9F4NO2S/c1-6-4-7(13)5-8-9(6)17(11(19)10(8)18)2-3-20-12(14,15)16/h4-5H,2-3H2,1H3
InChIKeyJKQRWLZPYPMGQH-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.92
Rot. Bonds3

About 5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione

5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione (PubChem CID 106893794) has the molecular formula C12H9F4NO2S and a molecular weight of 307.27 g/mol. Its IUPAC name is 5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
PubChem CID106893794
Molecular FormulaC12H9F4NO2S
Molecular Weight307.27 g/mol
Exact Mass307.03
IUPAC Name5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
SMILESCc1cc(F)cc2c1N(CCSC(F)(F)F)C(=O)C2=O
InChIInChI=1S/C12H9F4NO2S/c1-6-4-7(13)5-8-9(6)17(11(19)10(8)18)2-3-20-12(14,15)16/h4-5H,2-3H2,1H3
InChIKeyJKQRWLZPYPMGQH-UHFFFAOYSA-N
XLogP2.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione?
The IUPAC name of 5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione (CID 106893794) is 5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione.
What is the SMILES notation for 5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione?
The canonical SMILES for 5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione is Cc1cc(F)cc2c1N(CCSC(F)(F)F)C(=O)C2=O.
What is the InChIKey of 5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione?
The InChIKey is JKQRWLZPYPMGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO2S/c1-6-4-7(13)5-8-9(6)17(11(19)10(8)18)2-3-20-12(14,15)16/h4-5H,2-3H2,1H3.
What are the key properties of 5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione?
5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione has a molecular weight of 307.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione is sourced from PubChem (CID 106893794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).