2-Ethyl 5-methyl 1H-indole-2，5-dicarboxylate - ≥95% , CAS No.884494-66-0

CAS: 884494-66-0 Cat. No.: E699881 Peso molecular: 247.25 PubChem CID: 2734008

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: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)C(=O)OC
• IUPAC Name: 2-O-ethyl 5-O-methyl 1H-indole-2,5-dicarboxylate
• InChIKey: DFILAPAOMFUIAA-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO4/c1-3-18-13(16)11-7-9-6-8(12(15)17-2)4-5-10(9)14-11/h4-7,14H,3H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)C(=O)OC
• CAS alternativo: 884494-66-0
• PubChem CID: 2734008
• Peso molecular: 247.25

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 Pyrrole carboxylic acids and derivatives Substituted pyrroles Dicarboxylic acids and derivatives Benzenoids Methyl esters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Pyrrole-2-carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Methyl ester - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 247.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 247.084 Da
• Monoisotopic Mass: 247.084 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 331.000
• 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