2-(4-benzylpiperazin-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 188055
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O/c29-24(18-27-14-12-26(13-15-27)16-19-6-2-1-3-7-19)28-11-10-23-21(17-28)20-8-4-5-9-22(20)25-23/h1-9,25H,10-18H2
• InChIKey: FZOYVWUZLZGLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164243965
• PubChem CID: 1774071

CALCULATED PROPERTIES

• Acid pKa: 15.514243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22754544
• LogD (pH = 7.4): 1.9403663
• Log P: 2.4345782
• Molar Refractivity: 117.3476 cm^3
• Polarizability: 46.399837 Å^3
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds