ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate - ≥97% , CAS No.54904-12-0

CAS: 54904-12-0 Cat. No.: E968810 Molecular Weight: 323.770

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCC1=C(NC2=C1C=C(C=C2)Cl)C(=O)OCC
• IUPAC Name: ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
• InChIKey: WNSWHEQRHLARJX-UHFFFAOYSA-N
• INCHI: 1S/C16H18ClNO4/c1-3-21-14(19)8-6-11-12-9-10(17)5-7-13(12)18-15(11)16(20)22-4-2/h5,7,9,18H,3-4,6,8H2,1-2H3
• Molecular Weight: 323.770

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: 3-alkylindoles Pyrrole carboxylic acids and derivatives Fatty acid esters Substituted pyrroles Aryl chlorides Benzenoids Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - 3-alkylindole - Indole - Pyrrole-2-carboxylic acid or derivatives - Fatty acid ester - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Fatty acyl - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - 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: 323.770 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 323.092 Da
• Monoisotopic Mass: 323.092 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 404.000
• 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