1-benzyl-6-methoxy-1H-indole-3-carbaldehyde

• ChemBase ID: 36029
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: c1c(cc2n(cc(c2c1)C=O)Cc1ccccc1)OC
• Canonical SMILES: O=Cc1cn(c2c1ccc(c2)OC)Cc1ccccc1
• InChI: InChI=1S/C17H15NO2/c1-20-15-7-8-16-14(12-19)11-18(17(16)9-15)10-13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3
• InChIKey: TVYIIRJYNWCYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-methoxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-benzyl-6-methoxyindole-3-carbaldehyde
• Synonyms: 1-Benzyl-6-methoxy-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD12027460
• PubChem SID: 160999336
• PubChem CID: 25219844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5749881
• LogD (pH = 7.4): 3.5749881
• Log P: 3.5749881
• Molar Refractivity: 79.701 cm^3
• Polarizability: 31.34836 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false