Psychotridine , CAS No.52617-25-1

CAS: 52617-25-1 Cat. No.: P1297249 PubChem CID: 171175

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Specifications

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Room temperature

Verschickt in

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Namen und Kennungen

Kanonisches Lächeln

CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C

IUPAC Name

3-methyl-5,8b-bis[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

InChIKey

DVJSMVZSIBHXAO-UHFFFAOYSA-N

INCHI

1S/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3

Isomere SMILES

CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C

Alternative CAS-Nummer

52617-25-1

PubChem CID

171175

MeSH-Eintrag

isopsychotridine;psychotridine;psychotridine, stereoisomer

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: Indolines Indoles Secondary alkylarylamines N-alkylpyrrolidines Benzenoids Pyrroles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrroloindole - Indole - Dihydroindole - Secondary aliphatic/aromatic amine - Benzenoid - N-alkylpyrrolidine - Pyrrole - Pyrrolidine - Azacycle - Secondary amine - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - 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: Indole alkaloids

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 863.100 g/mol
• XLogP3: 9.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 862.516 Da
• Monoisotopic Mass: 862.516 Da
• Topological Polar Surface Area: 76.400 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1880.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 10
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 52617-25-1. InChIKey DVJSMVZSIBHXAO-UHFFFAOYSA-N.

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