2-[4-(dimethylamino)piperidin-1-yl]-1-(1H-indol-3-yl)ethan-1-one

• ChemBase ID: 242305
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CN1CCC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(CC1)CC(=O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H23N3O/c1-19(2)13-7-9-20(10-8-13)12-17(21)15-11-18-16-6-4-3-5-14(15)16/h3-6,11,13,18H,7-10,12H2,1-2H3
• InChIKey: WOHHBOYLGHEFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)piperidin-1-yl]-1-(1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(dimethylamino)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone
• Synonyms: 2-[4-(dimethylamino)piperidin-1-yl]-1-(1H-indol-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD13802904
• PubChem SID: 164298215
• PubChem CID: 43797319

CALCULATED PROPERTIES

• Acid pKa: 13.193052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9923958
• LogD (pH = 7.4): -0.43236205
• Log P: 1.5479599
• Molar Refractivity: 86.4274 cm^3
• Polarizability: 34.541122 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%