3,5-Dimethyl-1H-indole-2-carbaldehyde - ≥95% , CAS No.1463-67-8

CAS: 1463-67-8 Cat. No.: D1362013 Molecular Weight: 173.22 PubChem CID: 6483893

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: CC1=CC2=C(C=C1)NC(=C2C)C=O
• IUPAC Name: 3,5-dimethyl-1H-indole-2-carbaldehyde
• InChIKey: XFYUNHFBHYCXIN-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO/c1-7-3-4-10-9(5-7)8(2)11(6-13)12-10/h3-6,12H,1-2H3
• Isomeric SMILES: CC1=CC2=C(C=C1)NC(=C2C)C=O
• PubChem CID: 6483893
• Molecular Weight: 173.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles
        • Level5 3-alkylindoles
          • Level6 3-methylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: 3-alkylindoles
• Direct Parent: 3-methylindoles
• Alternative Parents: Aryl-aldehydes Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-methylindole - Aryl-aldehyde - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group.
• 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: 173.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 173.084 Da
• Monoisotopic Mass: 173.084 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 204.000
• 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