1-[2-(3,5-dimethylphenoxy)ethyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 311534
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: c1(cn(c2c1cccc2)CCOc1cc(cc(c1)C)C)C=O
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H19NO2/c1-14-9-15(2)11-17(10-14)22-8-7-20-12-16(13-21)18-5-3-4-6-19(18)20/h3-6,9-13H,7-8H2,1-2H3
• InChIKey: LEZHJNVNHSKUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,5-dimethylphenoxy)ethyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[2-(3,5-dimethylphenoxy)ethyl]indole-3-carbaldehyde
• Synonyms: 1-[2-(3,5-dimethylphenoxy)ethyl]-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 884497-57-8
• MDL Number: MFCD05863697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6790786
• LogD (pH = 7.4): 4.6790786
• Log P: 4.6790786
• Molar Refractivity: 89.2598 cm^3
• Polarizability: 34.883484 Å^3
• Polar Surface Area: 31.23 Å^2