1-benzyl-1H-indole-5-carbaldehyde

• ChemBase ID: 34051
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: c1(ccc2c(c1)ccn2Cc1ccccc1)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)ccn2Cc1ccccc1
• InChI: InChI=1S/C16H13NO/c18-12-14-6-7-16-15(10-14)8-9-17(16)11-13-4-2-1-3-5-13/h1-10,12H,11H2
• InChIKey: UGAFQBZJAVJZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indole-5-carbaldehyde
• IUPAC Traditional name: 1-benzylindole-5-carbaldehyde
• Synonyms: 1-Benzyl-1H-indole-5-carbaldehyde; 1-(Phenylmethyl)-1H-indole-5-carboxaldehyde; 1-Benzyl-1H-indole-5-carbaldehyde; 1-Benzylindole-5-carboxaldehyde

Database IDs

• CAS Number: 63263-88-7
• MDL Number: MFCD09455245
• PubChem SID: 160997358
• PubChem CID: 10847354

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7326593
• LogD (pH = 7.4): 3.7326593
• Log P: 3.7326593
• Molar Refractivity: 73.2378 cm^3
• Polarizability: 28.873877 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - B279970

Substrate used to prepare indole sulfonamide derivatives as intermediates in pharmaceuticals.

REFERENCES

• Takami, H., et al.: J. Med. Chem., 39, 5047 (1996).