2-(1-ethyl-1H-indol-3-yl)ethan-1-ol

• ChemBase ID: 30843
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: n1(cc(c2c1cccc2)CCO)CC
• Canonical SMILES: OCCc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C12H15NO/c1-2-13-9-10(7-8-14)11-5-3-4-6-12(11)13/h3-6,9,14H,2,7-8H2,1H3
• InChIKey: PFIKXVUVZVLBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-1H-indol-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-ethylindol-3-yl)ethanol
• Synonyms: 2-(1-Ethyl-1H-indol-3-yl)-ethanol

Database IDs

• MDL Number: MFCD11048457
• PubChem SID: 160994150
• PubChem CID: 12375984

CALCULATED PROPERTIES

• Acid pKa: 15.818073
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1738033
• LogD (pH = 7.4): 2.1738033
• Log P: 2.1738033
• Molar Refractivity: 58.3607 cm^3
• Polarizability: 23.411808 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false