6-(benzyloxy)-1H-indole-3-carbaldehyde

• ChemBase ID: 66313
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: [nH]1cc(c2ccc(cc12)OCc1ccccc1)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C16H13NO2/c18-10-13-9-17-16-8-14(6-7-15(13)16)19-11-12-4-2-1-3-5-12/h1-10,17H,11H2
• InChIKey: UUKFCVCTRWNXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-(benzyloxy)-1H-indole-3-carbaldehyde
• Synonyms: 6-(benzyloxy)-1H-indole-3-carbaldehyde; 6-Benzyloxyindole-3-carbaldehyde; 6-Benzyloxy-1H-indole-3-carboxaldehyde 98%

Database IDs

• CAS Number: 92855-64-6
• MDL Number: MFCD00056931
• PubChem SID: 162032051
• PubChem CID: 22014791

CALCULATED PROPERTIES

• Acid pKa: 13.447466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.351312
• LogD (pH = 7.4): 3.3513117
• Log P: 3.351312
• Molar Refractivity: 74.8043 cm^3
• Polarizability: 29.581257 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%