methyl 3-[(chloroacetyl)amino]-6-methoxy-1H-indole-2-carboxylate , CAS No.843638-66-4

CAS: 843638-66-4 Cat. No.: M1032490 PubChem CID: 936271

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C(=C(N2)C(=O)OC)NC(=O)CCl
• IUPAC Name: methyl 3-[(2-chloroacetyl)amino]-6-methoxy-1H-indole-2-carboxylate
• InChIKey: YTFWOQWIPJQZJO-UHFFFAOYSA-N
• INCHI: 1S/C13H13ClN2O4/c1-19-7-3-4-8-9(5-7)15-12(13(18)20-2)11(8)16-10(17)6-14/h3-5,15H,6H2,1-2H3,(H,16,17)
• Isomeric SMILES: COC1=CC2=C(C=C1)C(=C(N2)C(=O)OC)NC(=O)CCl
• PubChem CID: 936271

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 Methyl esters Chloroacetamides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Alkyl chlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Anisole - Pyrrole-2-carboxylic acid or derivatives - N-arylamide - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Chloroacetamide - Heteroaromatic compound - Pyrrole - Vinylogous amide - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Alkyl halide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organochloride - Alkyl chloride - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organooxygen 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: 296.700 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 296.056 Da
• Monoisotopic Mass: 296.056 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 379.000
• 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