5-(benzyloxy)-7-methyl-1H-indole

• ChemBase ID: 286836
• Molecular Formular: C16H15NO
• Molecular Mass: 237.2964
• Monoisotopic Mass: 237.11536411
• SMILES: Cc1cc(OCc2ccccc2)cc2c1[nH]cc2
• Canonical SMILES: Cc1cc(OCc2ccccc2)cc2c1[nH]cc2
• InChI: InChI=1S/C16H15NO/c1-12-9-15(10-14-7-8-17-16(12)14)18-11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3
• InChIKey: BQXGEFUVJSBEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-7-methyl-1H-indole
• IUPAC Traditional name: 5-(benzyloxy)-7-methyl-1H-indole
• Synonyms: 5-(Benzyloxy)-7-methyl-1H-indole

Database IDs

• CAS Number: 4792-65-8
• PubChem SID: 180672367
• PubChem CID: 24729285

CALCULATED PROPERTIES

• Acid pKa: 17.113596
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.152231
• LogD (pH = 7.4): 4.152231
• Log P: 4.152231
• Molar Refractivity: 73.2615 cm^3
• Polarizability: 29.504925 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%