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

• ChemBase ID: 188373
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H27N3O3/c1-2-27-21(26)15-7-10-23(11-8-15)14-20(25)24-12-9-19-17(13-24)16-5-3-4-6-18(16)22-19/h3-6,15,22H,2,7-14H2,1H3
• InChIKey: FPHLUALPNQTZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244283
• PubChem CID: 1781001

CALCULATED PROPERTIES

• Acid pKa: 15.514243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19075178
• LogD (pH = 7.4): 1.2538903
• Log P: 1.4387982
• Molar Refractivity: 104.5845 cm^3
• Polarizability: 41.50742 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds