N-(2-(2-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide - ≥95% , CAS No.229018-17-1

CAS: 229018-17-1 Cat. No.: N993259 Peso molecular: 248.28 PubChem CID: 53722445

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: CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)O
• IUPAC Name: N-[2-(2-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide
• InChIKey: CIEAUFSGHUWAMC-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,15,17H,5-6H2,1-2H3,(H,14,16)
• Isómeros SMILES: CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)O
• PubChem CID: 53722445
• Términos de entrada MeSH: 2-hydroxymelatonin;N-(2-(5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)ethyl)acetamide
• Peso molecular: 248.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Acetamides
            • Level7 N-acetyl-2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides - Acetamides
• Direct Parent: N-acetyl-2-arylethylamines
• Alternative Parents: Hydroxyindoles 3-alkylindoles Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acetyl-2-arylethylamine - Hydroxyindole - 3-alkylindole - Indole - Indole or derivatives - Anisole - Phenol ether - Alkyl aryl ether - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. These are compounds containing an acetamide group that is N-linked to an arylethylamine.
• 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: 248.280 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 248.116 Da
• Monoisotopic Mass: 248.116 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 298.000
• 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