(2-{[2-(4-Methoxyphenyl)-1H-indol-3-yl]thio}ethyl)amine - ≥97% , CAS No.865546-50-5

CAS: 865546-50-5 Cat. No.: M1021980 PubChem CID: 2049526

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)C2=C(C3=CC=CC=C3N2)SCCN
• IUPAC Name: 2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethanamine
• InChIKey: FFWUFVNXEUBKSS-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2OS/c1-20-13-8-6-12(7-9-13)16-17(21-11-10-18)14-4-2-3-5-15(14)19-16/h2-9,19H,10-11,18H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)SCCN
• PubChem CID: 2049526

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 Phenoxy compounds Methoxybenzenes Anisoles Alkylarylthioethers Alkyl aryl ethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - 2-phenylpyrrole - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Ether - Azacycle - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Amine - Primary amine - Organic oxygen 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: 298.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 298.114 Da
• Monoisotopic Mass: 298.114 Da
• Topological Polar Surface Area: 76.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 320.000
• 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