3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid

C13H11ClFNO4 — CID 79629370

IUPAC3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1C(=O)C(=O)c2c(Cl)ccc(F)c21)C(=O)O
InChIInChI=1S/C13H11ClFNO4/c1-13(2,12(19)20)5-16-9-7(15)4-3-6(14)8(9)10(17)11(16)18/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyBLSHCXFCZWEEKT-UHFFFAOYSA-N
MW299.69 g/mol
LogP2.12
Rot. Bonds3

About 3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid

3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid (PubChem CID 79629370) has the molecular formula C13H11ClFNO4 and a molecular weight of 299.69 g/mol. Its IUPAC name is 3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
PubChem CID79629370
Molecular FormulaC13H11ClFNO4
Molecular Weight299.69 g/mol
Exact Mass299.04
IUPAC Name3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1C(=O)C(=O)c2c(Cl)ccc(F)c21)C(=O)O
InChIInChI=1S/C13H11ClFNO4/c1-13(2,12(19)20)5-16-9-7(15)4-3-6(14)8(9)10(17)11(16)18/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyBLSHCXFCZWEEKT-UHFFFAOYSA-N
XLogP2.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-fluoro-1-(2-methylpropyl)indole-2,3-dione
CID 61359084
4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione
CID 82851176
4-chloro-7-fluoro-1-(3-methoxy-2-oxopropyl)indole-2,3-dione
CID 107507737
1-butyl-4-chloro-7-fluoroindole-2,3-dione
CID 61358887
3-(4,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
CID 79630344
methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate
CID 77074373
N-butan-2-yl-2-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)acetamide
CID 61360256
1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione
CID 64995254
4-chloro-7-fluoro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 61358305
3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
CID 79629369
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione
CID 65008149
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-7-fluoroindole-2,3-dione
CID 79563135

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid (CID 79629370) is 3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid is CC(C)(CN1C(=O)C(=O)c2c(Cl)ccc(F)c21)C(=O)O.
What is the InChIKey of 3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
The InChIKey is BLSHCXFCZWEEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO4/c1-13(2,12(19)20)5-16-9-7(15)4-3-6(14)8(9)10(17)11(16)18/h3-4H,5H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid has a molecular weight of 299.69 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).