5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione

C13H12FNO3 — CID 79395662

IUPAC5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione
SMILESCC(C)C(=O)CN1C(=O)C(=O)c2cc(F)ccc21
InChIInChI=1S/C13H12FNO3/c1-7(2)11(16)6-15-10-4-3-8(14)5-9(10)12(17)13(15)18/h3-5,7H,6H2,1-2H3
InChIKeyDDQNMLOGIISNOY-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.58
Rot. Bonds3

About 5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione

5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione (PubChem CID 79395662) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione.

Molecular Properties

Compound Name5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione
PubChem CID79395662
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione
SMILESCC(C)C(=O)CN1C(=O)C(=O)c2cc(F)ccc21
InChIInChI=1S/C13H12FNO3/c1-7(2)11(16)6-15-10-4-3-8(14)5-9(10)12(17)13(15)18/h3-5,7H,6H2,1-2H3
InChIKeyDDQNMLOGIISNOY-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
CID 55234980
5-fluoro-1-(2-hydroxyethyl)indole-2,3-dione
CID 14624170
5-fluoro-1-heptylindole-2,3-dione
CID 43129613
trifluoro-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63705188
6-fluoro-1-(2-oxopropyl)indole-2,3-dione
CID 62024263
potassium trifluoro-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63705187
5-fluoro-1-(2-methylsulfanylethyl)indole-2,3-dione
CID 115579387
N-ethyl-3-(5-fluoro-2,3-dioxoindol-1-yl)propanamide
CID 62325539
2-(6-fluoro-2,3-dioxoindol-1-yl)-N-pentan-2-ylacetamide
CID 61489934
1-[(4-chloro-2-fluorophenyl)methyl]-5-fluoroindole-2,3-dione
CID 114850024
1-[(5-bromo-2-fluorophenyl)methyl]-5-fluoroindole-2,3-dione
CID 28549088
2-(6-fluoro-2,3-dioxoindol-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 61487935

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione?
The IUPAC name of 5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione (CID 79395662) is 5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione.
What is the SMILES notation for 5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione?
The canonical SMILES for 5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione is CC(C)C(=O)CN1C(=O)C(=O)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione?
The InChIKey is DDQNMLOGIISNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-7(2)11(16)6-15-10-4-3-8(14)5-9(10)12(17)13(15)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione?
5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione has a molecular weight of 249.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione is sourced from PubChem (CID 79395662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).