ethyl 4-(1H-indol-3-yl)-2,4-dioxobutanoate , CAS No.51842-50-3

CAS: 51842-50-3 Cat. No.: E390168 Molecular Weight: 259.26

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 504759488
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759488
• Canonical Smiles: CCOC(=O)C(=O)CC(=O)C1=CNC2=CC=CC=C21
• IUPAC Name: ethyl 4-(1H-indol-3-yl)-2,4-dioxobutanoate
• InChIKey: KHBIPUCDJHOGEE-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO4/c1-2-19-14(18)13(17)7-12(16)10-8-15-11-6-4-3-5-9(10)11/h3-6,8,15H,2,7H2,1H3
• Isomeric SMILES: CCOC(=O)C(=O)CC(=O)C1=CNC2=CC=CC=C21
• Molecular Weight: 259.26
• Reaxy-Rn: 245551
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=245551&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Aryl alkyl ketones Gamma-keto acids and derivatives Beta-diketones Fatty acid esters Alpha-keto acids and derivatives Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Gamma-keto acid - Aryl ketone - Aryl alkyl ketone - Fatty acid ester - 1,3-diketone - Alpha-keto acid - Keto acid - Substituted pyrrole - 1,3-dicarbonyl compound - Benzenoid - Fatty acyl - Pyrrole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Carbonyl group - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

Chemical and Physical Properties

• Molecular Weight: 259.260 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 259.084 Da
• Monoisotopic Mass: 259.084 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 380.000
• 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