ethyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate - ≥95% , CAS No.17826-11-8

CAS: 17826-11-8 Cat. No.: E1071391 Molecular Weight: 296.13 PubChem CID: 2763353

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)C1=CNC2=C1C=C(C=C2)Br
• IUPAC Name: ethyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
• InChIKey: BUQBKBPIDKCCOZ-UHFFFAOYSA-N
• INCHI: 1S/C12H10BrNO3/c1-2-17-12(16)11(15)9-6-14-10-4-3-7(13)5-8(9)10/h3-6,14H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C(=O)C1=CNC2=C1C=C(C=C2)Br
• PubChem CID: 2763353
• Molecular Weight: 296.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indole-3-acetic acid derivatives
• Alternative Parents: Indoles Aryl ketones Alpha-keto acids and derivatives Aryl bromides Benzenoids Substituted pyrroles Heteroaromatic compounds Vinylogous amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - Indole - Aryl ketone - Alpha-keto acid - Aryl bromide - Aryl halide - Benzenoid - Substituted pyrrole - Keto acid - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organobromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of 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

• Melt Point(°C): 248-249°
• Molecular Weight: 296.120 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 294.984 Da
• Monoisotopic Mass: 294.984 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