3-[1-(furan-2-yl)-2-nitroethyl]-2-methyl-1H-indole , CAS No.325474-06-4

CAS: 325474-06-4 Cat. No.: F988437 Molecular Weight: 270.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C2=CC=CC=C2N1)C(C[N+](=O)[O-])C3=CC=CO3
• IUPAC Name: 3-[1-(furan-2-yl)-2-nitroethyl]-2-methyl-1H-indole
• InChIKey: CFGJVNORMJDLID-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O3/c1-10-15(11-5-2-3-6-13(11)16-10)12(9-17(18)19)14-7-4-8-20-14/h2-8,12,16H,9H2,1H3
• Molecular Weight: 270.280

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: Substituted pyrroles Benzenoids Furans Heteroaromatic compounds C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Substituted pyrrole - Benzenoid - Furan - Pyrrole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic salt - Hydrocarbon derivative - 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: 270.280 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 270.1 Da
• Monoisotopic Mass: 270.1 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 358.000
• 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