3-methyl-1H-indol-4-ol

• ChemBase ID: 119497
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: [nH]1cc(c2c1cccc2O)C
• Canonical SMILES: Cc1c[nH]c2c1c(O)ccc2
• InChI: InChI=1S/C9H9NO/c1-6-5-10-7-3-2-4-8(11)9(6)7/h2-5,10-11H,1H3
• InChIKey: RYRARARYUZMODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indol-4-ol
• IUPAC Traditional name: 3-methyl-1H-indol-4-ol
• Synonyms: 3-methyl-1H-indol-4-ol; 3-Methyl-4-hydroxy-1H-indole

Database IDs

• CAS Number: 1125-31-1
• PubChem SID: 162107977
• PubChem CID: 589774

CALCULATED PROPERTIES

• Acid pKa: 9.21531
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.2817807
• LogD (pH = 7.4): 2.2753131
• Log P: 2.281864
• Molar Refractivity: 44.1666 cm^3
• Polarizability: 17.944838 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Classification: Derivatives & analogs of Natural Compounds