2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid

C12H11NO4 — CID 116918199

IUPAC2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
SMILESCC(C(=O)O)C(=O)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C12H11NO4/c1-6(12(16)17)11(15)7-2-3-9-8(4-7)5-10(14)13-9/h2-4,6H,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyCBVGDKPRNFRXGP-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.08
Rot. Bonds3

About 2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid

2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid (PubChem CID 116918199) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
PubChem CID116918199
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
SMILESCC(C(=O)O)C(=O)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C12H11NO4/c1-6(12(16)17)11(15)7-2-3-9-8(4-7)5-10(14)13-9/h2-4,6H,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyCBVGDKPRNFRXGP-UHFFFAOYSA-N
XLogP1.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[1-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)propan-2-yl]amino]acetic acid
CID 82485441
5-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]-1,3-dihydroindol-2-one
CID 103309352
5-[2-(hydroxymethyl)butanoyl]-1,3-dihydroindol-2-one
CID 116923044
4-(methylamino)-5-oxo-5-(2-oxo-1,3-dihydroindol-5-yl)pentanoic acid
CID 82349945
(2R)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438819
(2S)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438818
3-[ethyl-(2-oxo-1,3-dihydroindole-5-carbonyl)amino]-2-methylpropanoic acid
CID 102710709
2-oxo-1,3-dihydroindole-5-carbonyl cyanide
CID 116918958
5-(2,2-dimethylpropanoyl)-1,3-dihydroindol-2-one
CID 43160600
N-(2-hydroxypropyl)-2-oxo-1,3-dihydroindole-5-carboxamide
CID 108784707
methyl 4-(methylamino)-5-oxo-5-(2-oxo-1,3-dihydroindol-5-yl)pentanoate
CID 82349947
N-(4-methylhexan-2-yl)-2-oxo-1,3-dihydroindole-5-carboxamide
CID 103708354

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid (CID 116918199) is 2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid is CC(C(=O)O)C(=O)c1ccc2c(c1)CC(=O)N2.
What is the InChIKey of 2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid?
The InChIKey is CBVGDKPRNFRXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-6(12(16)17)11(15)7-2-3-9-8(4-7)5-10(14)13-9/h2-4,6H,5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid?
2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid is sourced from PubChem (CID 116918199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).