1-(4-methylpiperazin-1-yl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butane-1,4-dione

• ChemBase ID: 221449
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H26N4O2/c1-22-10-12-23(13-11-22)19(25)6-7-20(26)24-9-8-18-16(14-24)15-4-2-3-5-17(15)21-18/h2-5,21H,6-14H2,1H3
• InChIKey: YNGCLVONPPYNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butane-1,4-dione
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butane-1,4-dione

Database IDs

• PubChem SID: 164277359
• PubChem CID: 29147377

CALCULATED PROPERTIES

• Acid pKa: 15.514254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2811265
• LogD (pH = 7.4): 0.12105854
• Log P: 0.28387892
• Molar Refractivity: 101.8149 cm^3
• Polarizability: 40.111843 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds