5-ethoxy-1-propyl-1H-indole-3-carbaldehyde , CAS No.1134334-43-2

CAS: 1134334-43-2 Cat. No.: E1325016 PubChem CID: 25219842

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCCN1C=C(C2=C1C=CC(=C2)OCC)C=O
• IUPAC Name: 5-ethoxy-1-propylindole-3-carbaldehyde
• InChIKey: JYDKVFPUDYMXFR-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO2/c1-3-7-15-9-11(10-16)13-8-12(17-4-2)5-6-14(13)15/h5-6,8-10H,3-4,7H2,1-2H3
• Isómeros SMILES: CCCN1C=C(C2=C1C=CC(=C2)OCC)C=O
• CAS alternativo: 1134334-43-2
• PubChem CID: 25219842

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Phenol ethers Aryl-aldehydes Alkyl aryl ethers Substituted pyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Ether - Azacycle - Aldehyde - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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: 231.290 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 231.126 Da
• Monoisotopic Mass: 231.126 Da
• Topological Polar Surface Area: 31.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 257.000
• 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