3-(2-(Diethylamino)ethyl)-1H-indol-4-yl acetate , CAS No.1135424-15-5

CAS: 1135424-15-5 Cat. No.: D1052817 PubChem CID: 24801867

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCN(CC)CCC1=CNC2=C1C(=CC=C2)OC(=O)C
• IUPAC Name: [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate
• InChIKey: WYEVVQJLTXBMPM-UHFFFAOYSA-N
• INCHI: 1S/C16H22N2O2/c1-4-18(5-2)10-9-13-11-17-14-7-6-8-15(16(13)14)20-12(3)19/h6-8,11,17H,4-5,9-10H2,1-3H3
• Isómeros SMILES: CCN(CC)CCC1=CNC2=C1C(=CC=C2)OC(=O)C
• CAS alternativo: 1135424-15-5
• PubChem CID: 24801867
• Términos de entrada MeSH: (3-(2-(diethylamino)ethyl)-1H-indol-4-yl) acetate;4-AcO-DET

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles Alkaloids and derivatives Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - Alkaloid or derivatives - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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: 274.360 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 274.168 Da
• Monoisotopic Mass: 274.168 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 318.000
• 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