1-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 228990
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)CN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C15H19N3O3/c19-10-9-16-5-7-17(8-6-16)11-18-13-4-2-1-3-12(13)14(20)15(18)21/h1-4,19H,5-11H2
• InChIKey: JGXQBRVBSJXDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}indole-2,3-dione
• Synonyms: 1-[4-(2-Hydroxy-ethyl)-piperazin-1-ylmethyl]-1H-indole-2,3-dione

Database IDs

• CAS Number: 6532-17-8
• MDL Number: MFCD00411970
• PubChem SID: 164284900
• PubChem CID: 2147365

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2376271
• LogD (pH = 7.4): -3.4389368E-4
• Log P: 0.10137266
• Molar Refractivity: 78.7619 cm^3
• Polarizability: 30.374527 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): -0.597

Product Information

• Purity: 95%