3-acetamido-5-fluoro-1H-indole-2-carboxylic acid , CAS No.330439-67-3

CAS: 330439-67-3 Cat. No.: A1022505 Peso molecular: 236.200

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1=C(NC2=C1C=C(C=C2)F)C(=O)O
• IUPAC Name: 3-acetamido-5-fluoro-1H-indole-2-carboxylic acid
• InChIKey: WSYULBACYOKFNI-UHFFFAOYSA-N
• INCHI: 1S/C11H9FN2O3/c1-5(15)13-9-7-4-6(12)2-3-8(7)14-10(9)11(16)17/h2-4,14H,1H3,(H,13,15)(H,16,17)
• Peso molecular: 236.200

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 2-carboxylic acids Substituted pyrroles Aryl fluorides Benzenoids Vinylogous amides Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - N-acetylarylamine - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - N-arylamide - Benzenoid - Aryl halide - Substituted pyrrole - Aryl fluoride - Heteroaromatic compound - Acetamide - Vinylogous amide - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organofluoride - Organonitrogen compound - Organooxygen 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: 236.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 236.06 Da
• Monoisotopic Mass: 236.06 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 337.000
• 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