3-[1-(furan-2-yl)-2-nitroethyl]-2-phenyl-1H-indole - ≥95% , CAS No.308294-72-6

CAS: 308294-72-6 Cat. No.: F1046149 Molecular Weight: 332.400 EC Number: 999-358-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C(C[N+](=O)[O-])C4=CC=CO4
• IUPAC Name: 3-[1-(furan-2-yl)-2-nitroethyl]-2-phenyl-1H-indole
• InChIKey: RYOZXDJCTOEOFN-UHFFFAOYSA-N
• INCHI: 1S/C20H16N2O3/c23-22(24)13-16(18-11-6-12-25-18)19-15-9-4-5-10-17(15)21-20(19)14-7-2-1-3-8-14/h1-12,16,21H,13H2
• Molecular Weight: 332.400

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: 2-phenylindoles
• Alternative Parents: Phenylpyrroles 3-alkylindoles Benzene and substituted derivatives Furans Heteroaromatic compounds C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organic oxides Organopnictogen compounds Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - 2-phenylpyrrole - 3-alkylindole - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Furan - Pyrrole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Organic salt - Organic zwitterion - Organopnictogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with 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: 332.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 332.116 Da
• Monoisotopic Mass: 332.116 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 460.000
• 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