Indole, 3-((4-methyl-1-piperazinyl)methyl)-5-nitro- - ≥95% , CAS No.3414-71-9

CAS: 3414-71-9 Cat. No.: I1001178 Molecular Weight: 274.320

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-1H-indole
• InChIKey: VGUWZCUCNQXGBU-UHFFFAOYSA-N
• INCHI: 1S/C14H18N4O2/c1-16-4-6-17(7-5-16)10-11-9-15-14-3-2-12(18(19)20)8-13(11)14/h2-3,8-9,15H,4-7,10H2,1H3
• Molecular Weight: 274.320

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Nitroaromatic compounds N-methylpiperazines Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Nitroaromatic compound - Aralkylamine - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - C-nitro compound - Tertiary amine - Organic nitro compound - Tertiary aliphatic amine - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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: 274.320 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 274.143 Da
• Monoisotopic Mass: 274.143 Da
• Topological Polar Surface Area: 68.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 352.000
• 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