7-chloro-1,2-dihydrocyclopenta[b]indol-3(4H)-one - ≥95% , CAS No.441067-87-4

CAS: 441067-87-4 Cat. No.: C1271123 Molecular Weight: 205.64

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(=O)C2=C1C3=C(N2)C=CC(=C3)Cl
• IUPAC Name: 7-chloro-2,4-dihydro-1H-cyclopenta[b]indol-3-one
• InChIKey: GSWMOQYMNZTVSB-UHFFFAOYSA-N
• INCHI: 1S/C11H8ClNO/c12-6-1-3-9-8(5-6)7-2-4-10(14)11(7)13-9/h1,3,5,13H,2,4H2
• Molecular Weight: 205.64

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: Indoles
• Alternative Parents: Aryl alkyl ketones Substituted pyrroles Benzenoids Alpha-branched alpha,beta-unsaturated ketones Heteroaromatic compounds Enones Acryloyl compounds Vinyl chlorides Dialkylamines Chloroalkenes Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl alkyl ketone - Aryl ketone - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Pyrrole - Enone - Acryloyl-group - Ketone - Azacycle - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 205.640 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 205.029 Da
• Monoisotopic Mass: 205.029 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 268.000
• 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