5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione

C12H11BrFNO2S — CID 113473738

IUPAC5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione
SMILESCSCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C12H11BrFNO2S/c1-18-4-2-3-15-10-6-9(14)8(13)5-7(10)11(16)12(15)17/h5-6H,2-4H2,1H3
InChIKeyQXHVAHLKWRGFOH-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.87
Rot. Bonds4

About 5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione

5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione (PubChem CID 113473738) has the molecular formula C12H11BrFNO2S and a molecular weight of 332.19 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione
PubChem CID113473738
Molecular FormulaC12H11BrFNO2S
Molecular Weight332.19 g/mol
Exact Mass330.97
IUPAC Name5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione
SMILESCSCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C12H11BrFNO2S/c1-18-4-2-3-15-10-6-9(14)8(13)5-7(10)11(16)12(15)17/h5-6H,2-4H2,1H3
InChIKeyQXHVAHLKWRGFOH-UHFFFAOYSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione?
The IUPAC name of 5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione (CID 113473738) is 5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione?
The canonical SMILES for 5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione is CSCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione?
The InChIKey is QXHVAHLKWRGFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2S/c1-18-4-2-3-15-10-6-9(14)8(13)5-7(10)11(16)12(15)17/h5-6H,2-4H2,1H3.
What are the key properties of 5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione?
5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione has a molecular weight of 332.19 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione is sourced from PubChem (CID 113473738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).