2-[2-(2-hydroxyethyl)piperidin-1-yl]-1-(1H-indol-3-yl)ethan-1-one

• ChemBase ID: 189402
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1CC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H22N2O2/c20-10-8-13-5-3-4-9-19(13)12-17(21)15-11-18-16-7-2-1-6-14(15)16/h1-2,6-7,11,13,18,20H,3-5,8-10,12H2
• InChIKey: CSRUGURZOBJCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-hydroxyethyl)piperidin-1-yl]-1-(1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-(2-hydroxyethyl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 164245312
• PubChem CID: 3553801

CALCULATED PROPERTIES

• Acid pKa: 13.192041
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07534223
• LogD (pH = 7.4): 1.5095915
• Log P: 1.8011447
• Molar Refractivity: 83.9462 cm^3
• Polarizability: 33.60229 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds