2-(2,3-dimethylphenoxy)-1-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 41085
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Oc1c(c(ccc1)C)C
• Canonical SMILES: O=Cc1c(Oc2cccc(c2C)C)n(c2c1cccc2)C
• InChI: InChI=1S/C18H17NO2/c1-12-7-6-10-17(13(12)2)21-18-15(11-20)14-8-4-5-9-16(14)19(18)3/h4-11H,1-3H3
• InChIKey: DPEOHKXZDQTGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenoxy)-1-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-(2,3-dimethylphenoxy)-1-methylindole-3-carbaldehyde
• Synonyms: 2-(2,3-Dimethylphenoxy)-1-methyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD01315834
• PubChem SID: 162045848
• PubChem CID: 2763804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.624607
• LogD (pH = 7.4): 4.624607
• Log P: 4.624607
• Molar Refractivity: 84.2017 cm^3
• Polarizability: 33.100796 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%