1-methyl-2-phenoxy-1H-indole-3-carbaldehyde

• ChemBase ID: 41084
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Oc1ccccc1
• Canonical SMILES: O=Cc1c(Oc2ccccc2)n(c2c1cccc2)C
• InChI: InChI=1S/C16H13NO2/c1-17-15-10-6-5-9-13(15)14(11-18)16(17)19-12-7-3-2-4-8-12/h2-11H,1H3
• InChIKey: QGCSITWXJMWQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-phenoxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-methyl-2-phenoxyindole-3-carbaldehyde
• Synonyms: 1-Methyl-2-phenoxy-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD01315833
• PubChem SID: 162045847
• PubChem CID: 2763803

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5977645
• LogD (pH = 7.4): 3.5977645
• Log P: 3.5977645
• Molar Refractivity: 74.1193 cm^3
• Polarizability: 29.567362 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%