2-(4-methoxyphenoxy)-1-methyl-1H-indole-3-carbaldehyde - ≥98% , CAS No.338416-68-5

CAS: 338416-68-5 Cat. No.: M1042821 Molecular Weight: 281.31 PubChem CID: 2763802

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C2=CC=CC=C2C(=C1OC3=CC=C(C=C3)OC)C=O
• IUPAC Name: 2-(4-methoxyphenoxy)-1-methylindole-3-carbaldehyde
• InChIKey: CTUYHKJVBJGHNR-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO3/c1-18-16-6-4-3-5-14(16)15(11-19)17(18)21-13-9-7-12(20-2)8-10-13/h3-11H,1-2H3
• Isomeric SMILES: CN1C2=CC=CC=C2C(=C1OC3=CC=C(C=C3)OC)C=O
• PubChem CID: 2763802
• Molecular Weight: 281.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: N-alkylindoles Indoles Phenoxy compounds Methoxybenzenes Anisoles Aryl-aldehydes Alkyl aryl ethers N-methylpyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - N-alkylindole - Indole - Indole or derivatives - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aryl-aldehyde - Benzenoid - Substituted pyrrole - N-methylpyrrole - Monocyclic benzene moiety - Vinylogous amide - Pyrrole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Aldehyde - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 281.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 281.105 Da
• Monoisotopic Mass: 281.105 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 354.000
• 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