(2-Methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone , CAS No.5220678

CAS: 5220678 Cat. No.: M935189 Molecular Weight: 365.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CC2=CC=CC=C2N1C(=O)C3=CC(=C(C=C3)N4CCCCC4)[N+](=O)[O-]
• IUPAC Name: (2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
• InChIKey: UMUMUFGTAGWRHA-UHFFFAOYSA-N
• INCHI: 1S/C21H23N3O3/c1-15-13-16-7-3-4-8-18(16)23(15)21(25)17-9-10-19(20(14-17)24(26)27)22-11-5-2-6-12-22/h3-4,7-10,14-15H,2,5-6,11-13H2,1H3
• Molecular Weight: 365.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Indolecarboxylic acids and derivatives Aminobenzoic acids and derivatives Benzamides Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Phenylpiperidine - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Indole or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Tertiary amine - Organic nitro compound - Amino acid or derivatives - C-nitro compound - Carboxamide group - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Carboxylic acid derivative - Amine - Organic salt - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine 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

Chemical and Physical Properties

• Molecular Weight: 365.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 365.174 Da
• Monoisotopic Mass: 365.174 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 557.000
• 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