6-Chloro-2，3-dihydro-2-oxo-1H-indole-5-carboxylic Acid - ≥95% , CAS No.1156390-49-6

CAS: 1156390-49-6 Cat. No.: C731954 Molecular Weight: 211.6 EC Number: 844-663-1 PubChem CID: 43457499

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=CC(=C(C=C2NC1=O)Cl)C(=O)O
• IUPAC Name: 6-chloro-2-oxo-1,3-dihydroindole-5-carboxylic acid
• InChIKey: GALGGHJFGWMWCN-UHFFFAOYSA-N
• INCHI: 1S/C9H6ClNO3/c10-6-3-7-4(2-8(12)11-7)1-5(6)9(13)14/h1,3H,2H2,(H,11,12)(H,13,14)
• Isomeric SMILES: C1C2=CC(=C(C=C2NC1=O)Cl)C(=O)O
• PubChem CID: 43457499
• Molecular Weight: 211.6

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
• Alternative Parents: Halobenzoic acids 2-halobenzoic acids Indolines 1-carboxy-2-haloaromatic compounds Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Dihydroindole - 1-carboxy-2-haloaromatic compound - Aryl chloride - Aryl halide - Benzenoid - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 211.600 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 211.004 Da
• Monoisotopic Mass: 211.004 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 281.000
• 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