N-[(3-chlorophenyl)(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine , CAS No.618405-78-0

CAS: 618405-78-0 Cat. No.: N940856 Peso molecular: 347.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=CC=CC=C2N1)C(C3=CC(=CC=C3)Cl)NC4=CC=CC=N4
• IUPAC Name: N-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
• InChIKey: NMJYNSBYFFOCRI-UHFFFAOYSA-N
• INCHI: 1S/C21H18ClN3/c1-14-20(17-9-2-3-10-18(17)24-14)21(15-7-6-8-16(22)13-15)25-19-11-4-5-12-23-19/h2-13,21,24H,1H3,(H,23,25)
• Peso molecular: 347.800

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Chlorobenzenes Aminopyridines and derivatives Substituted pyrroles Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Aminopyridine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Substituted pyrrole - Benzenoid - Imidolactam - Heteroaromatic compound - Pyrrole - Azacycle - Organochloride - Organohalogen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-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: 347.800 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 347.119 Da
• Monoisotopic Mass: 347.119 Da
• Topological Polar Surface Area: 40.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 431.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1