3-(4-fluorophenyl)-1-methyl-1H-indole-2-carbaldehyde - ≥95% , CAS No.93957-42-7

CAS: 93957-42-7 Cat. No.: F1063617 Molecular Weight: 253.276 PubChem CID: 13448897

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C2=CC=CC=C2C(=C1C=O)C3=CC=C(C=C3)F
• IUPAC Name: 3-(4-fluorophenyl)-1-methylindole-2-carbaldehyde
• InChIKey: IKJQETNXCGTJGD-UHFFFAOYSA-N
• INCHI: 1S/C16H12FNO/c1-18-14-5-3-2-4-13(14)16(15(18)10-19)11-6-8-12(17)9-7-11/h2-10H,1H3
• Isomeric SMILES: CN1C2=CC=CC=C2C(=C1C=O)C3=CC=C(C=C3)F
• PubChem CID: 13448897
• Molecular Weight: 253.276

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: N-alkylindoles Indoles Fluorobenzenes Aryl-aldehydes N-methylpyrroles Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrole - N-alkylindole - Indole - Indole or derivatives - Fluorobenzene - Halobenzene - Aryl-aldehyde - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-methylpyrrole - Heteroaromatic compound - Azacycle - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 327.000
• 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