methyl 3-(2-chloroacetyl)-1H-indole-5-carboxylate - ≥95% , CAS No.115027-07-1

CAS: 115027-07-1 Cat. No.: M936711 Peso molecular: 251.66 PubChem CID: 15729287

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC2=C(C=C1)NC=C2C(=O)CCl
• IUPAC Name: methyl 3-(2-chloroacetyl)-1H-indole-5-carboxylate
• InChIKey: JAXDITYKGJUIHT-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClNO3/c1-17-12(16)7-2-3-10-8(4-7)9(6-14-10)11(15)5-13/h2-4,6,14H,5H2,1H3
• Isómeros SMILES: COC(=O)C1=CC2=C(C=C1)NC=C2C(=O)CCl
• PubChem CID: 15729287
• Peso molecular: 251.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: Indoles Aryl alkyl ketones Substituted pyrroles Benzenoids Vinylogous amides Methyl esters Heteroaromatic compounds Alpha-chloroketones Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Aryl ketone - Aryl alkyl ketone - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Vinylogous amide - Alpha-haloketone - Methyl ester - Alpha-chloroketone - Pyrrole - Carboxylic acid ester - Ketone - Azacycle - Carboxylic acid derivative - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Alkyl chloride - Alkyl halide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group 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

Propiedades químicas y físicas

• Peso molecular: 251.660 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 251.035 Da
• Monoisotopic Mass: 251.035 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 321.000
• 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