[2-(2-Methyl-1H-indol-3-yl)ethyl][(thiophen-2-yl)methyl]amine - ≥95% , CAS No.913523-72-5

CAS: 913523-72-5 Cat. No.: M976078 Peso molecular: 270.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=CS3
• IUPAC Name: 2-(2-methyl-1H-indol-3-yl)-N-(thiophen-2-ylmethyl)ethanamine
• InChIKey: WOXRCIZWECJOQA-UHFFFAOYSA-N
• INCHI: 1S/C16H18N2S/c1-12-14(15-6-2-3-7-16(15)18-12)8-9-17-11-13-5-4-10-19-13/h2-7,10,17-18H,8-9,11H2,1H3
• Peso molecular: 270.400

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 Aralkylamines Substituted pyrroles Benzenoids Thiophenes Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Thiophene - Secondary aliphatic amine - Secondary amine - Azacycle - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - 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: 270.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 270.119 Da
• Monoisotopic Mass: 270.119 Da
• Topological Polar Surface Area: 56.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 284.000
• 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