ethyl 3-acetamido-1H-indole-2-carboxylate - ≥90% , CAS No.56545-51-8

CAS: 56545-51-8 Cat. No.: E1045119 Peso molecular: 246.27 PubChem CID: 639578

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)C
• IUPAC Name: ethyl 3-acetamido-1H-indole-2-carboxylate
• InChIKey: YEILCRKVXIDLOP-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O3/c1-3-18-13(17)12-11(14-8(2)16)9-6-4-5-7-10(9)15-12/h4-7,15H,3H2,1-2H3,(H,14,16)
• Isómeros SMILES: CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)C
• PubChem CID: 639578
• Peso molecular: 246.27

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-acetylarylamines Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Vinylogous amides Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - N-acetylarylamine - Pyrrole-2-carboxylic acid or derivatives - N-arylamide - Substituted pyrrole - Benzenoid - Acetamide - Vinylogous amide - Heteroaromatic compound - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Carbonyl group - 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: 246.260 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 246.1 Da
• Monoisotopic Mass: 246.1 Da
• Topological Polar Surface Area: 71.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 332.000
• 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