ethyl 5-(2-ethoxy-2-oxoethoxy)-1,2-dimethyl-1H-indole-3-carboxylate , CAS No.64199-44-6

CAS: 64199-44-6 Cat. No.: E1018437 Molecular Weight: 319.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C
• IUPAC Name: ethyl 5-(2-ethoxy-2-oxoethoxy)-1,2-dimethylindole-3-carboxylate
• InChIKey: QIUFTZOTLCFLRW-UHFFFAOYSA-N
• INCHI: 1S/C17H21NO5/c1-5-21-15(19)10-23-12-7-8-14-13(9-12)16(11(3)18(14)4)17(20)22-6-2/h7-9H,5-6,10H2,1-4H3
• Molecular Weight: 319.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Phenoxyacetic acid derivatives N-alkylindoles Indoles Pyrrole carboxylic acids and derivatives Alkyl aryl ethers Dicarboxylic acids and derivatives N-methylpyrroles Heteroaromatic compounds Vinylogous amides Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Phenoxyacetate - N-alkylindole - Indole - Pyrrole-3-carboxylic acid or derivatives - Alkyl aryl ether - Dicarboxylic acid or derivatives - N-methylpyrrole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Carboxylic acid ester - Ether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) 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

Chemical and Physical Properties

• Molecular Weight: 319.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 319.142 Da
• Monoisotopic Mass: 319.142 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 427.000
• 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