2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-N-(2-phenoxyethyl)acetamide , CAS No.299919-84-9

CAS: 299919-84-9 Cat. No.: D1022622 PubChem CID: 2059489

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)OCCNC(=O)CN2C3=CC=CC=C3C(=O)C2=O
• IUPAC Name: 2-(2,3-dioxoindol-1-yl)-N-(2-phenoxyethyl)acetamide
• InChIKey: NWKAHPLQCQYVPU-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O4/c21-16(19-10-11-24-13-6-2-1-3-7-13)12-20-15-9-5-4-8-14(15)17(22)18(20)23/h1-9H,10-12H2,(H,19,21)
• Isómeros SMILES: C1=CC=C(C=C1)OCCNC(=O)CN2C3=CC=CC=C3C(=O)C2=O
• PubChem CID: 2059489

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Indoles and derivatives Phenoxy compounds Phenol ethers Aryl ketones Alkyl aryl ethers Vinylogous amides Tertiary carboxylic acid amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Indole or derivatives - Phenoxy compound - Aryl ketone - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 324.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 324.111 Da
• Monoisotopic Mass: 324.111 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 487.000
• 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