ethyl 3-[(chloroacetyl)amino]-5-methoxy-1H-indole-2-carboxylate , CAS No.1134334-63-6

CAS: 1134334-63-6 Cat. No.: E995766 PubChem CID: 25219866

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)OC)NC(=O)CCl
• IUPAC Name: ethyl 3-[(2-chloroacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
• InChIKey: ILEXPWNOAWOOOE-UHFFFAOYSA-N
• INCHI: 1S/C14H15ClN2O4/c1-3-21-14(19)13-12(17-11(18)7-15)9-6-8(20-2)4-5-10(9)16-13/h4-6,16H,3,7H2,1-2H3,(H,17,18)
• Isomeric SMILES: CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)OC)NC(=O)CCl
• PubChem CID: 25219866

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: Indoles Pyrrole carboxylic acids and derivatives Anisoles N-arylamides Alkyl aryl ethers Substituted pyrroles Vinylogous amides Heteroaromatic compounds Chloroacetamides Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Alkyl chlorides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Anisole - N-arylamide - Pyrrole-2-carboxylic acid or derivatives - Phenol ether - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Chloroacetamide - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Organooxygen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - 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: 310.730 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 310.072 Da
• Monoisotopic Mass: 310.072 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 393.000
• 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