6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione

C13H12FNO3 — CID 64866720

IUPAC6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione
SMILESCCC(=O)C(C)N1C(=O)C(=O)c2ccc(F)cc21
InChIInChI=1S/C13H12FNO3/c1-3-11(16)7(2)15-10-6-8(14)4-5-9(10)12(17)13(15)18/h4-7H,3H2,1-2H3
InChIKeyCSNHMZQMITVUKX-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.72
Rot. Bonds3

About 6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione

6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione (PubChem CID 64866720) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione.

Molecular Properties

Compound Name6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione
PubChem CID64866720
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione
SMILESCCC(=O)C(C)N1C(=O)C(=O)c2ccc(F)cc21
InChIInChI=1S/C13H12FNO3/c1-3-11(16)7(2)15-10-6-8(14)4-5-9(10)12(17)13(15)18/h4-7H,3H2,1-2H3
InChIKeyCSNHMZQMITVUKX-UHFFFAOYSA-N
XLogP1.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.72
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 6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione?
The IUPAC name of 6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione (CID 64866720) is 6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione.
What is the SMILES notation for 6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione?
The canonical SMILES for 6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione is CCC(=O)C(C)N1C(=O)C(=O)c2ccc(F)cc21.
What is the InChIKey of 6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione?
The InChIKey is CSNHMZQMITVUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-3-11(16)7(2)15-10-6-8(14)4-5-9(10)12(17)13(15)18/h4-7H,3H2,1-2H3.
What are the key properties of 6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione?
6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione has a molecular weight of 249.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(3-oxopentan-2-yl)indole-2,3-dione is sourced from PubChem (CID 64866720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).