Eseroline - ≥97.0%(HPLC) , CAS No.469-22-7

CAS: 469-22-7 Cat. No.: E695592

GRADE & PURITY ≥97%(HPLC)

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97.0%(HPLC)

Storage

Room temperature

Reinheit

≥97%(HPLC)

Namen und Kennungen

• Kanonisches Lächeln: CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C
• IUPAC Name: (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
• InChIKey: HKGWQUVGHPDEBZ-OLZOCXBDSA-N
• INCHI: 1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1
• Isomere SMILES: C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)O)C)C
• Alternative CAS-Nummer: 469-22-7
• MeSH-Eintrag: eseroline;eseroline monohydrochloride, (3aS-cis)-isomer;eseroline, (+)-;eseroline, (3aR-cis)-isomer
• Reaxy-Rn: 85274
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=85274&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Pyrroloindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Pyrroloindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroloindoles
• Alternative Parents: Indoles Dialkylarylamines 1-hydroxy-2-unsubstituted benzenoids N-alkylpyrrolidines Pyrroles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrroloindole - Indole - Dialkylarylamine - 1-hydroxy-2-unsubstituted benzenoid - N-alkylpyrrolidine - Benzenoid - Pyrrole - Pyrrolidine - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• External Descriptors: phenols - pyrroloindole

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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 218.290 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 218.142 Da
• Monoisotopic Mass: 218.142 Da
• Topological Polar Surface Area: 26.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 296.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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