1-benzyl-4,6-dimethoxy-1H-indole-3-carbaldehyde

• ChemBase ID: 76587
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: n1(c2c(c(cc(c2)OC)OC)c(c1)C=O)Cc1ccccc1
• Canonical SMILES: COc1cc(OC)c2c(c1)n(Cc1ccccc1)cc2C=O
• InChI: InChI=1S/C18H17NO3/c1-21-15-8-16-18(17(9-15)22-2)14(12-20)11-19(16)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
• InChIKey: GHFLKMFXLMSNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4,6-dimethoxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-benzyl-4,6-dimethoxyindole-3-carbaldehyde
• Synonyms: 1-Benzyl-4,6-dimethoxy-1H-indole-3-carboxaldehyde

Database IDs

• MDL Number: MFCD05258766
• PubChem SID: 162041491
• PubChem CID: 1415684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.417317
• LogD (pH = 7.4): 3.417317
• Log P: 3.417317
• Molar Refractivity: 86.1642 cm^3
• Polarizability: 33.840794 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant