N-[(4-bromophenyl)(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine , CAS No.618405-91-7

CAS: 618405-91-7 Cat. No.: N940831 Molecular Weight: 392.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C2=CC=CC=C2N1)C(C3=CC=C(C=C3)Br)NC4=CC=CC=N4
• IUPAC Name: N-[(4-bromophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
• InChIKey: IRADSKWXOJBRMS-UHFFFAOYSA-N
• INCHI: 1S/C21H18BrN3/c1-14-20(17-6-2-3-7-18(17)24-14)21(15-9-11-16(22)12-10-15)25-19-8-4-5-13-23-19/h2-13,21,24H,1H3,(H,23,25)
• Molecular Weight: 392.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Bromobenzenes Aminopyridines and derivatives Substituted pyrroles Imidolactams Aryl bromides Heteroaromatic compounds Azacyclic compounds Organobromides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Aminopyridine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyridine - Substituted pyrrole - Benzenoid - Imidolactam - Heteroaromatic compound - Pyrrole - Azacycle - Organobromide - Organohalogen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 392.300 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 391.068 Da
• Monoisotopic Mass: 391.068 Da
• Topological Polar Surface Area: 40.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 423.000
• 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