1-ethyl-3-formyl-1H-indole-2-carboxylic acid - ≥97% , CAS No.78358-23-3

CAS: 78358-23-3 Cat. No.: E1033334 Número EC: 865-670-6 PubChem CID: 3544182

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCN1C2=CC=CC=C2C(=C1C(=O)O)C=O
• IUPAC Name: 1-ethyl-3-formylindole-2-carboxylic acid
• InChIKey: YMYGLYURHOIYKG-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO3/c1-2-13-10-6-4-3-5-8(10)9(7-14)11(13)12(15)16/h3-7H,2H2,1H3,(H,15,16)
• Isómeros SMILES: CCN1C2=CC=CC=C2C(=C1C(=O)O)C=O
• CAS alternativo: 78358-23-3
• PubChem CID: 3544182

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 and derivatives
• Alternative Parents: N-alkylindoles Indoles Pyrrole 2-carboxylic acids Aryl-aldehydes Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - N-alkylindole - Indole - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Aryl-aldehyde - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Carboxylic acid - Carboxylic acid derivative - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 217.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 217.074 Da
• Monoisotopic Mass: 217.074 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 292.000
• 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