Lurosetron , CAS No.128486-54-4

CAS: 128486-54-4 Cat. No.: L996166 PubChem CID: 172999

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=C(N3C)C(=CC=C4)F
• IUPAC Name: 6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
• InChIKey: NUMKWGDDRWJQMY-UHFFFAOYSA-N
• INCHI: 1S/C17H17FN4O/c1-10-13(20-9-19-10)8-22-7-6-14-15(17(22)23)11-4-3-5-12(18)16(11)21(14)2/h3-5,9H,6-8H2,1-2H3,(H,19,20)
• Isomeric SMILES: CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=C(N3C)C(=CC=C4)F
• Alternate CAS: 128486-54-4
• PubChem CID: 172999

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Aryl fluorides Benzenoids N-methylpyrroles Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Imidazoles Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl fluoride - Aryl halide - Benzenoid - Substituted pyrrole - N-methylpyrrole - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-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: 312.340 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 312.139 Da
• Monoisotopic Mass: 312.139 Da
• Topological Polar Surface Area: 53.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 476.000
• 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