3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid

C13H13NO4 — CID 79630044

IUPAC3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1C(=O)C(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C13H13NO4/c1-13(2,12(17)18)7-14-9-6-4-3-5-8(9)10(15)11(14)16/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDYEJFYRJGPIEDK-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.33
Rot. Bonds3

About 3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid

3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid (PubChem CID 79630044) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
PubChem CID79630044
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1C(=O)C(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C13H13NO4/c1-13(2,12(17)18)7-14-9-6-4-3-5-8(9)10(15)11(14)16/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDYEJFYRJGPIEDK-UHFFFAOYSA-N
XLogP1.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.33
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 3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid (CID 79630044) is 3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid is CC(C)(CN1C(=O)C(=O)c2ccccc21)C(=O)O.
What is the InChIKey of 3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
The InChIKey is DYEJFYRJGPIEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-13(2,12(17)18)7-14-9-6-4-3-5-8(9)10(15)11(14)16/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79630044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).