1-Benzyl-5-fluoro-1H-indole-3-carbaldehyde - ≥95% , CAS No.728024-41-7

CAS: 728024-41-7 Cat. No.: B709366 PubChem CID: 4912823

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C=C(C3=C2C=CC(=C3)F)C=O
• IUPAC Name: 1-benzyl-5-fluoroindole-3-carbaldehyde
• InChIKey: FEPHWPUFEZSGMM-UHFFFAOYSA-N
• INCHI: 1S/C16H12FNO/c17-14-6-7-16-15(8-14)13(11-19)10-18(16)9-12-4-2-1-3-5-12/h1-8,10-11H,9H2
• Isomeric SMILES: C1=CC=C(C=C1)CN2C=C(C3=C2C=CC(=C3)F)C=O
• Alternate CAS: 728024-41-7
• PubChem CID: 4912823

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-aldehydes Substituted pyrroles Benzene and substituted derivatives Aryl fluorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl-aldehyde - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Vinylogous amide - Heteroaromatic compound - Azacycle - Aldehyde - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 253.270 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 253.09 Da
• Monoisotopic Mass: 253.09 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 316.000
• 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