3-[(1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]propanoic acid , CAS No.868964-09-4

CAS: 868964-09-4 Cat. No.: P1037747 PubChem CID: 3244828

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)CCC(=O)O
• IUPAC Name: 3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid
• InChIKey: LYKPOFRVNYMZGB-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO5S/c1-2-13(16)15-7-5-10-9-11(3-4-12(10)15)21(19,20)8-6-14(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)
• Isómeros SMILES: CCC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)CCC(=O)O
• PubChem CID: 3244828

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Benzenoids Tertiary carboxylic acid amides Sulfones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Benzenoid - Sulfone - Sulfonyl - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 311.360 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 311.083 Da
• Monoisotopic Mass: 311.083 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 510.000
• 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