ethyl 3-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylate , CAS No.55747-53-0

CAS: 55747-53-0 Cat. No.: E1005383 Peso molecular: 392.42 PubChem CID: 1416485

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)OC)CCN3C(=O)C4=CC=CC=C4C3=O
• IUPAC Name: ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylate
• InChIKey: AGZWJQDJMAWCAW-UHFFFAOYSA-N
• INCHI: 1S/C22H20N2O5/c1-3-29-22(27)19-14(17-12-13(28-2)8-9-18(17)23-19)10-11-24-20(25)15-6-4-5-7-16(15)21(24)26/h4-9,12,23H,3,10-11H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)OC)CCN3C(=O)C4=CC=CC=C4C3=O
• PubChem CID: 1416485
• Peso molecular: 392.42

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: Phthalimides 3-alkylindoles Isoindoles Pyrrole carboxylic acids and derivatives Anisoles Alkyl aryl ethers Substituted pyrroles N-substituted carboxylic acid imides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Phthalimide - Isoindolone - 3-alkylindole - Isoindole or derivatives - Isoindole - Indole - Isoindoline - Anisole - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Carboxylic acid imide, n-substituted - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Carboxylic acid imide - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen 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: 392.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 392.137 Da
• Monoisotopic Mass: 392.137 Da
• Topological Polar Surface Area: 88.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 629.000
• 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