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

• ChemBase ID: 188107
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H27N3O/c1-2-15-7-5-6-11-22(15)14-20(24)23-12-10-19-17(13-23)16-8-3-4-9-18(16)21-19/h3-4,8-9,15,21H,2,5-7,10-14H2,1H3
• InChIKey: NMHLNOPFYTVZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244017
• PubChem CID: 3730472

CALCULATED PROPERTIES

• Acid pKa: 15.514244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2896432
• LogD (pH = 7.4): 1.4450719
• Log P: 2.6524491
• Molar Refractivity: 97.7697 cm^3
• Polarizability: 38.94213 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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