ethyl 4-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazine-1-carboxylate

• ChemBase ID: 188253
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H26N4O3/c1-2-27-20(26)23-11-9-22(10-12-23)14-19(25)24-8-7-18-16(13-24)15-5-3-4-6-17(15)21-18/h3-6,21H,2,7-14H2,1H3
• InChIKey: QODZTPIBBRCOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazine-1-carboxylate

Database IDs

• PubChem SID: 164244163
• PubChem CID: 1780303

CALCULATED PROPERTIES

• Acid pKa: 15.514243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47536972
• LogD (pH = 7.4): 0.9036836
• Log P: 0.9130986
• Molar Refractivity: 103.3784 cm^3
• Polarizability: 40.799866 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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