6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione

C13H14FNO3 — CID 79361539

IUPAC6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
SMILESCC(C)(O)CCN1C(=O)C(=O)c2ccc(F)cc21
InChIInChI=1S/C13H14FNO3/c1-13(2,18)5-6-15-10-7-8(14)3-4-9(10)11(16)12(15)17/h3-4,7,18H,5-6H2,1-2H3
InChIKeyXZCXUTOWQLLOAR-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.52
Rot. Bonds3

About 6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione

6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione (PubChem CID 79361539) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione.

Molecular Properties

Compound Name6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
PubChem CID79361539
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
SMILESCC(C)(O)CCN1C(=O)C(=O)c2ccc(F)cc21
InChIInChI=1S/C13H14FNO3/c1-13(2,18)5-6-15-10-7-8(14)3-4-9(10)11(16)12(15)17/h3-4,7,18H,5-6H2,1-2H3
InChIKeyXZCXUTOWQLLOAR-UHFFFAOYSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
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-hydroxy-3-methylbutyl)indole-2,3-dione?
The IUPAC name of 6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione (CID 79361539) is 6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione.
What is the SMILES notation for 6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione?
The canonical SMILES for 6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione is CC(C)(O)CCN1C(=O)C(=O)c2ccc(F)cc21.
What is the InChIKey of 6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione?
The InChIKey is XZCXUTOWQLLOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-13(2,18)5-6-15-10-7-8(14)3-4-9(10)11(16)12(15)17/h3-4,7,18H,5-6H2,1-2H3.
What are the key properties of 6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione?
6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione has a molecular weight of 251.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione is sourced from PubChem (CID 79361539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).