2-(4-chloro-1H-indol-3-yl)ethan-1-ol

• ChemBase ID: 82937
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: [nH]1c2cccc(c2c(c1)CCO)Cl
• Canonical SMILES: OCCc1c[nH]c2c1c(Cl)ccc2
• InChI: InChI=1S/C10H10ClNO/c11-8-2-1-3-9-10(8)7(4-5-13)6-12-9/h1-3,6,12-13H,4-5H2
• InChIKey: DCAPAWBGZKNLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-indol-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-chloro-1H-indol-3-yl)ethanol
• Synonyms: 4-Chlorotryptophol; 2-(4-Chloro-1H-indol-3-yl)ethanol

Database IDs

• CAS Number: 41340-30-1
• MDL Number: MFCD08275165
• PubChem SID: 162070056
• PubChem CID: 12230411

CALCULATED PROPERTIES

• Acid pKa: 15.753386
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1973639
• LogD (pH = 7.4): 2.1973639
• Log P: 2.1973639
• Molar Refractivity: 53.5202 cm^3
• Polarizability: 21.627245 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true