(1H-indol-3-yl)(piperazin-1-yl)methanone - ≥95% , CAS No.610802-16-9

CAS: 610802-16-9 Cat. No.: H1359440 Peso molecular: 229.28 PubChem CID: 16417037

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: C1CN(CCN1)C(=O)C2=CNC3=CC=CC=C32
• IUPAC Name: 1H-indol-3-yl(piperazin-1-yl)methanone
• InChIKey: FBXWDVALKBNEJV-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O/c17-13(16-7-5-14-6-8-16)11-9-15-12-4-2-1-3-10(11)12/h1-4,9,14-15H,5-8H2
• Isómeros SMILES: C1CN(CCN1)C(=O)C2=CNC3=CC=CC=C32
• PubChem CID: 16417037
• Peso molecular: 229.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Indoles Pyrrole carboxamides Substituted pyrroles Piperazines Benzenoids Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - 1,4-diazinane - Piperazine - Substituted pyrrole - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Pyrrole - Vinylogous amide - Carboxamide group - Amino acid or derivatives - Secondary amine - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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: 229.280 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 229.122 Da
• Monoisotopic Mass: 229.122 Da
• Topological Polar Surface Area: 48.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 288.000
• 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