3-(2-aminoethyl)-1H-indole-6-carbonitrile - ≥95% , CAS No.467451-88-3

CAS: 467451-88-3 Cat. No.: A1238233 Peso molecular: 185.22 PubChem CID: 21071602

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1C#N)NC=C2CCN
• IUPAC Name: 3-(2-aminoethyl)-1H-indole-6-carbonitrile
• InChIKey: UZXBHUHYYSAFKG-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3/c12-4-3-9-7-14-11-5-8(6-13)1-2-10(9)11/h1-2,5,7,14H,3-4,12H2
• Isómeros SMILES: C1=CC2=C(C=C1C#N)NC=C2CCN
• PubChem CID: 21071602
• Peso molecular: 185.22

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 2-arylethylamines Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - 2-arylethylamine - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Cyanide - Organopnictogen compound - Amine - Primary amine - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - 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: 185.220 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 185.095 Da
• Monoisotopic Mass: 185.095 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 242.000
• 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