5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione

C12H8FN3O2S — CID 80758662

IUPAC5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione
SMILESCn1ccnc1Sc1cc2c(cc1F)C(=O)C(=O)N2
InChIInChI=1S/C12H8FN3O2S/c1-16-3-2-14-12(16)19-9-5-8-6(4-7(9)13)10(17)11(18)15-8/h2-5H,1H3,(H,15,17,18)
InChIKeyGDTXCTKSKSDDAY-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.85
Rot. Bonds2

About 5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione

5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione (PubChem CID 80758662) has the molecular formula C12H8FN3O2S and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione
PubChem CID80758662
Molecular FormulaC12H8FN3O2S
Molecular Weight277.28 g/mol
Exact Mass277.03
IUPAC Name5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione
SMILESCn1ccnc1Sc1cc2c(cc1F)C(=O)C(=O)N2
InChIInChI=1S/C12H8FN3O2S/c1-16-3-2-14-12(16)19-9-5-8-6(4-7(9)13)10(17)11(18)15-8/h2-5H,1H3,(H,15,17,18)
InChIKeyGDTXCTKSKSDDAY-UHFFFAOYSA-N
XLogP1.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione?
The IUPAC name of 5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione (CID 80758662) is 5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione?
The canonical SMILES for 5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione is Cn1ccnc1Sc1cc2c(cc1F)C(=O)C(=O)N2.
What is the InChIKey of 5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione?
The InChIKey is GDTXCTKSKSDDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2S/c1-16-3-2-14-12(16)19-9-5-8-6(4-7(9)13)10(17)11(18)15-8/h2-5H,1H3,(H,15,17,18).
What are the key properties of 5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione?
5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione has a molecular weight of 277.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(1-methylimidazol-2-yl)sulfanyl-1H-indole-2,3-dione is sourced from PubChem (CID 80758662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).