1-methyl-2-(3-methylphenoxy)-1H-indole-3-carbaldehyde

• ChemBase ID: 41086
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Oc1cc(ccc1)C
• Canonical SMILES: O=Cc1c(Oc2cccc(c2)C)n(c2c1cccc2)C
• InChI: InChI=1S/C17H15NO2/c1-12-6-5-7-13(10-12)20-17-15(11-19)14-8-3-4-9-16(14)18(17)2/h3-11H,1-2H3
• InChIKey: QHXHYVGYLMKQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(3-methylphenoxy)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-methyl-2-(3-methylphenoxy)indole-3-carbaldehyde
• Synonyms: 1-Methyl-2-(3-methylphenoxy)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD01315835
• PubChem SID: 162045849
• PubChem CID: 2763805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.111186
• LogD (pH = 7.4): 4.111186
• Log P: 4.111186
• Molar Refractivity: 79.1605 cm^3
• Polarizability: 31.333641 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%