(5-methyl-1H-indol-3-yl)methanol

• ChemBase ID: 811341
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1c(c2cc(ccc2[nH]1)C)CO
• Canonical SMILES: OCc1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C10H11NO/c1-7-2-3-10-9(4-7)8(6-12)5-11-10/h2-5,11-12H,6H2,1H3
• InChIKey: MLNSONWCLQMISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1H-indol-3-yl)methanol
• IUPAC Traditional name: (5-methyl-1H-indol-3-yl)methanol
• Synonyms: 5-METHYL-3-HYDROXYMETHYLINDOLE

Database IDs

• CAS Number: 215997-77-6

CALCULATED PROPERTIES

• Acid pKa: 15.159561
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8180795
• LogD (pH = 7.4): 1.8180795
• Log P: 1.8180795
• Molar Refractivity: 49.0016 cm^3
• Polarizability: 19.799236 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%