Ethyl 1-(benzenesulfonyl)-3-bromo-5-chloro-1H-indole-2-carboxylate - ≥97% , CAS No.881924-59-0

CAS: 881924-59-0 Cat. No.: E1042379 PubChem CID: 45505687

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C2=C(N1S(=O)(=O)C3=CC=CC=C3)C=CC(=C2)Cl)Br
• IUPAC Name: ethyl 1-(benzenesulfonyl)-3-bromo-5-chloroindole-2-carboxylate
• InChIKey: OZUBJCFNUDKFSR-UHFFFAOYSA-N
• INCHI: 1S/C17H13BrClNO4S/c1-2-24-17(21)16-15(18)13-10-11(19)8-9-14(13)20(16)25(22,23)12-6-4-3-5-7-12/h3-10H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(C2=C(N1S(=O)(=O)C3=CC=CC=C3)C=CC(=C2)Cl)Br
• PubChem CID: 45505687

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: Benzenesulfonamides Benzenesulfonyl compounds Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Aryl bromides Aryl chlorides Vinylogous halides Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Benzenesulfonamide - Indole - Benzenesulfonyl group - Pyrrole-2-carboxylic acid or derivatives - Aryl bromide - Aryl chloride - Aryl halide - Substituted pyrrole - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Sulfonyl - Pyrrole - Vinylogous halide - Organic sulfonic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organochloride - Organobromide - Organohalogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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: 442.700 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 440.944 Da
• Monoisotopic Mass: 440.944 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 590.000
• 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