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

• ChemBase ID: 245783
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(c2c([nH]c1)ccc(c2)OCCC)CO
• Canonical SMILES: CCCOc1ccc2c(c1)c(CO)c[nH]2
• InChI: InChI=1S/C12H15NO2/c1-2-5-15-10-3-4-12-11(6-10)9(8-14)7-13-12/h3-4,6-7,13-14H,2,5,8H2,1H3
• InChIKey: HIXBHKWSQUTCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15176353
• PubChem SID: 164301693
• PubChem CID: 9855799

CALCULATED PROPERTIES

• Acid pKa: 15.178529
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0263171
• LogD (pH = 7.4): 2.0263171
• Log P: 2.0263171
• Molar Refractivity: 59.6962 cm^3
• Polarizability: 24.204742 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.173

Product Information

• Purity: 95%