Ethyl 2,3-dioxoindoline-5-carboxylate , CAS No.25128-38-5

CAS: 25128-38-5 Cat. No.: E1012466 Formula: C₁₁H₉NO₄ Peso molecolare: 219.190

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)C1=CC2=C(C=C1)NC(=O)C2=O
• IUPAC Name: ethyl 2,3-dioxo-1H-indole-5-carboxylate
• InChIKey: PZOOJCPTYHCVQL-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO4/c1-2-16-11(15)6-3-4-8-7(5-6)9(13)10(14)12-8/h3-5H,2H2,1H3,(H,12,13,14)
• Peso molecolare: 219.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: Indolines Aryl ketones Benzenoids Vinylogous amides Secondary carboxylic acid amides Lactams Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Dihydroindole - Aryl ketone - Benzenoid - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Ketone - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 219.190 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 219.053 Da
• Monoisotopic Mass: 219.053 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 339.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1