(5-methoxy-1H-indol-2-yl)methanol

• ChemBase ID: 36039
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: OCc1[nH]c2ccc(cc2c1)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CO
• InChI: InChI=1S/C10H11NO2/c1-13-9-2-3-10-7(5-9)4-8(6-12)11-10/h2-5,11-12H,6H2,1H3
• InChIKey: RYLKQWQEKIQUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-1H-indol-2-yl)methanol
• IUPAC Traditional name: (5-methoxy-1H-indol-2-yl)methanol
• Synonyms: (5-Methoxy-1H-indol-2-yl)methanol

Database IDs

• MDL Number: MFCD00297144
• PubChem SID: 160999346
• PubChem CID: 10535294

CALCULATED PROPERTIES

• Acid pKa: 14.699555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0669879
• LogD (pH = 7.4): 1.0669879
• Log P: 1.0669879
• Molar Refractivity: 50.3011 cm^3
• Polarizability: 20.513405 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false