1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione , CAS No.696656-29-8

CAS: 696656-29-8 Cat. No.: M935167 Peso molecular: 347.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=CC=CC=C2N1)C(=O)C(=O)N3CCN(CC3)C4=CC=CC=C4
• IUPAC Name: 1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
• InChIKey: XXIQKYYAQIRBHJ-UHFFFAOYSA-N
• INCHI: 1S/C21H21N3O2/c1-15-19(17-9-5-6-10-18(17)22-15)20(25)21(26)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10,22H,11-14H2,1H3
• Peso molecular: 347.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Indoles Dialkylarylamines Aryl ketones Aniline and substituted anilines Substituted pyrroles Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Indole - Indole or derivatives - Tertiary aliphatic/aromatic amine - Aryl ketone - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Substituted pyrrole - Vinylogous amide - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Amino acid or derivatives - Carboxamide group - Ketone - Tertiary amine - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organic oxide - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 347.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 347.163 Da
• Monoisotopic Mass: 347.163 Da
• Topological Polar Surface Area: 56.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 523.000
• 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