2-(2,3-dihydro-1H-indol-6-ylmethyl)-1H-isoindole-1,3(2H)-dione , CAS No.58042-69-6

CAS: 58042-69-6 Cat. No.: D1010774 PubChem CID: 7303330

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CNC2=C1C=CC(=C2)CN3C(=O)C4=CC=CC=C4C3=O
• IUPAC Name: 2-(2,3-dihydro-1H-indol-6-ylmethyl)isoindole-1,3-dione
• InChIKey: ODKAHQFUNZXETB-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O2/c20-16-13-3-1-2-4-14(13)17(21)19(16)10-11-5-6-12-7-8-18-15(12)9-11/h1-6,9,18H,7-8,10H2
• Isómeros SMILES: C1CNC2=C1C=CC(=C2)CN3C(=O)C4=CC=CC=C4C3=O
• PubChem CID: 7303330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Indolines Secondary alkylarylamines Aralkylamines N-substituted carboxylic acid imides Benzenoids Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Indole or derivatives - Dihydroindole - Isoindole - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 278.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 278.106 Da
• Monoisotopic Mass: 278.106 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 426.000
• 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