methyl 3-[(chloroacetyl)amino]-1H-indole-2-carboxylate - ≥97% , CAS No.843615-63-4

CAS: 843615-63-4 Cat. No.: M1038688 PubChem CID: 933774

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CCl
• IUPAC Name: methyl 3-[(2-chloroacetyl)amino]-1H-indole-2-carboxylate
• InChIKey: DSQNBOXIFTWCPF-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClN2O3/c1-18-12(17)11-10(15-9(16)6-13)7-4-2-3-5-8(7)14-11/h2-5,14H,6H2,1H3,(H,15,16)
• Isomeric SMILES: COC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CCl
• PubChem CID: 933774

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 N-arylamides Substituted pyrroles Benzenoids Vinylogous amides Chloroacetamides Heteroaromatic compounds Methyl esters Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organochlorides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid or derivatives - N-arylamide - Substituted pyrrole - Benzenoid - Pyrrole - Chloroacetamide - Methyl ester - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Alkyl chloride - Hydrocarbon derivative - Carbonyl group - Alkyl halide - 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: 266.680 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 266.046 Da
• Monoisotopic Mass: 266.046 Da
• Topological Polar Surface Area: 71.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 337.000
• 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