(4-benzylpiperazin-1-yl)(1H-indol-2-yl)methanone , CAS No.41717-13-9

CAS: 41717-13-9 Cat. No.: B951720 Molecular Weight: 319.41 PubChem CID: 5230237

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4N3
• IUPAC Name: (4-benzylpiperazin-1-yl)-(1H-indol-2-yl)methanone
• InChIKey: IKKXRHVVWDOOGY-UHFFFAOYSA-N
• INCHI: 1S/C20H21N3O/c24-20(19-14-17-8-4-5-9-18(17)21-19)23-12-10-22(11-13-23)15-16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2
• Isomeric SMILES: C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4N3
• PubChem CID: 5230237
• Molecular Weight: 319.41

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Indoles 2-heteroaryl carboxamides Benzylamines Phenylmethylamines Pyrrole carboxamides N-alkylpiperazines Aralkylamines Substituted pyrroles Heteroaromatic compounds Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - 2-heteroaryl carboxamide - Benzylamine - Phenylmethylamine - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 319.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 319.168 Da
• Monoisotopic Mass: 319.168 Da
• Topological Polar Surface Area: 39.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 427.000
• 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