2-(1H-indol-5-yl)propan-2-ol

• ChemBase ID: 239196
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c12cc(C(O)(C)C)ccc1[nH]cc2
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)(O)C
• InChI: InChI=1S/C11H13NO/c1-11(2,13)9-3-4-10-8(7-9)5-6-12-10/h3-7,12-13H,1-2H3
• InChIKey: GOCLWNVWWADZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-5-yl)propan-2-ol
• IUPAC Traditional name: 2-(1H-indol-5-yl)propan-2-ol
• Synonyms: 2-(1H-indol-5-yl)propan-2-ol

Database IDs

• MDL Number: MFCD12964903
• PubChem SID: 164295106
• PubChem CID: 71695280

CALCULATED PROPERTIES

• Acid pKa: 14.5316305
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0018098
• LogD (pH = 7.4): 2.0018096
• Log P: 2.0018098
• Molar Refractivity: 53.0174 cm^3
• Polarizability: 21.726788 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%