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

• ChemBase ID: 41080
• Molecular Formular: C16H12ClNO2
• Molecular Mass: 285.72498
• Monoisotopic Mass: 285.05565631
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Oc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1c(Oc2ccc(cc2)Cl)n(c2c1cccc2)C
• InChI: InChI=1S/C16H12ClNO2/c1-18-15-5-3-2-4-13(15)14(10-19)16(18)20-12-8-6-11(17)7-9-12/h2-10H,1H3
• InChIKey: URRIPQAQAGKDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01315827
• PubChem SID: 162045843
• PubChem CID: 2763801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.201809
• LogD (pH = 7.4): 4.201809
• Log P: 4.201809
• Molar Refractivity: 78.9241 cm^3
• Polarizability: 31.383368 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%