2-(4-methoxyphenoxy)-1-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 41081
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C=O)c2c(n1C)cccc2
• InChI: InChI=1S/C17H15NO3/c1-18-16-6-4-3-5-14(16)15(11-19)17(18)21-13-9-7-12(20-2)8-10-13/h3-11H,1-2H3
• InChIKey: CTUYHKJVBJGHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)-1-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-(4-methoxyphenoxy)-1-methylindole-3-carbaldehyde
• Synonyms: 2-(4-Methoxyphenoxy)-1-methyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD01568348
• PubChem SID: 162045844
• PubChem CID: 2763802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.440093
• LogD (pH = 7.4): 3.440093
• Log P: 3.440093
• Molar Refractivity: 80.5825 cm^3
• Polarizability: 32.055176 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 84 °C; 83-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%