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

• ChemBase ID: 188547
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H26N4O/c1-2-21-9-11-22(12-10-21)14-19(24)23-8-7-18-16(13-23)15-5-3-4-6-17(15)20-18/h3-6,20H,2,7-14H2,1H3
• InChIKey: UKEGRQOTQUQTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244457
• PubChem CID: 904558

CALCULATED PROPERTIES

• Acid pKa: 15.514243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3190047
• LogD (pH = 7.4): 0.43380436
• Log P: 1.0669131
• Molar Refractivity: 97.4836 cm^3
• Polarizability: 38.617306 Å^3
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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