1H-indol-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone - ≥90% , CAS No.148692-48-2

CAS: 148692-48-2 Cat. No.: H991384 Molecular Weight: 306.38 PubChem CID: 4685157

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC=N2)C(=O)C3=CC4=CC=CC=C4N3
• IUPAC Name: 1H-indol-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
• InChIKey: FISMTDVFYIMUBI-UHFFFAOYSA-N
• INCHI: 1S/C18H18N4O/c23-18(16-13-14-5-1-2-6-15(14)20-16)22-11-9-21(10-12-22)17-7-3-4-8-19-17/h1-8,13,20H,9-12H2
• Isomeric SMILES: C1CN(CCN1C2=CC=CC=N2)C(=O)C3=CC4=CC=CC=C4N3
• PubChem CID: 4685157
• Molecular Weight: 306.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: Indolecarboxamides and derivatives N-arylpiperazines Indoles 2-heteroaryl carboxamides Dialkylarylamines Pyrrole carboxamides Aminopyridines and derivatives Substituted pyrroles Imidolactams Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indolecarboxylic acid derivative - Pyridinylpiperazine - N-arylpiperazine - Indole - Indole or derivatives - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Dialkylarylamine - Aminopyridine - Substituted pyrrole - Imidolactam - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 306.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 306.148 Da
• Monoisotopic Mass: 306.148 Da
• Topological Polar Surface Area: 52.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 421.000
• 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