3-[1-(4-Methoxyphenyl)-2-nitroethyl]-1H-indole - ≥97% , CAS No.33723-33-0

CAS: 33723-33-0 Cat. No.: M1066755 Molecular Weight: 296.320

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(C[N+](=O)[O-])C2=CNC3=CC=CC=C32
• IUPAC Name: 3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
• InChIKey: BWZOHFWHBDXMRA-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2O3/c1-22-13-8-6-12(7-9-13)16(11-19(20)21)15-10-18-17-5-3-2-4-14(15)17/h2-10,16,18H,11H2,1H3
• Molecular Weight: 296.320

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: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Ether - Organic oxoazanium - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - 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: 296.320 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 296.116 Da
• Monoisotopic Mass: 296.116 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 377.000
• 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