1-[2-(2-methoxyphenoxy)ethyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 14451
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: c12c(c(cn1CCOc1c(cccc1)OC)C=O)cccc2
• Canonical SMILES: COc1ccccc1OCCn1cc(c2c1cccc2)C=O
• InChI: InChI=1S/C18H17NO3/c1-21-17-8-4-5-9-18(17)22-11-10-19-12-14(13-20)15-6-2-3-7-16(15)19/h2-9,12-13H,10-11H2,1H3
• InChIKey: PUNPSTCJCHVHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methoxyphenoxy)ethyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[2-(2-methoxyphenoxy)ethyl]indole-3-carbaldehyde
• Synonyms: 1-[2-(2-methoxyphenoxy)ethyl]-1H-indole-3-carbaldehyde; 1-[2-(2-Methoxy-phenoxy)-ethyl]-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 299936-03-1
• MDL Number: MFCD02049624
• PubChem SID: 160977758
• PubChem CID: 675068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4945645
• LogD (pH = 7.4): 3.4945645
• Log P: 3.4945645
• Molar Refractivity: 85.6406 cm^3
• Polarizability: 33.84085 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false