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

C14H15NO4 — CID 24820778

IUPAC2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C14H15NO4/c1-14(2,3)11(13(18)19)15-9-7-5-4-6-8(9)10(16)12(15)17/h4-7,11H,1-3H3,(H,18,19)
InChIKeyJOAVJCWEFUPPEJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.72
Rot. Bonds2

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

2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid (PubChem CID 24820778) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid
PubChem CID24820778
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C14H15NO4/c1-14(2,3)11(13(18)19)15-9-7-5-4-6-8(9)10(16)12(15)17/h4-7,11H,1-3H3,(H,18,19)
InChIKeyJOAVJCWEFUPPEJ-UHFFFAOYSA-N
XLogP1.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.72
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

(2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid
CID 11981974
(2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid
CID 138968830
bis((2S)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);bis((2R)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);ethyl acetate;bis(rhodium)
CID 135850234
tetrakis((2R)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);ethyl acetate;bis(rhodium)
CID 91866937
4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid
CID 66678764
3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
CID 79630044
5-amino-2-(1,3-dioxoisoindol-2-yl)-3,3,4,4-tetramethyl-5-oxopentanoic acid
CID 66678739
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid
CID 63644472
1-benzhydrylindole-2,3-dione;hexane
CID 174843666
N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide
CID 15355771
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 73309697

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid (CID 24820778) is 2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid?
The InChIKey is JOAVJCWEFUPPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-14(2,3)11(13(18)19)15-9-7-5-4-6-8(9)10(16)12(15)17/h4-7,11H,1-3H3,(H,18,19).
What are the key properties of 2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid?
2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 24820778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).