2-(2-ethylpiperidin-1-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 193391
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1CC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C21H29N3O2/c1-3-15-6-4-5-10-23(15)14-21(25)24-11-9-20-18(13-24)17-12-16(26-2)7-8-19(17)22-20/h7-8,12,15,22H,3-6,9-11,13-14H2,1-2H3
• InChIKey: KYENPTAFVREFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylpiperidin-1-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-ethylpiperidin-1-yl)-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164249301
• PubChem CID: 3761806

CALCULATED PROPERTIES

• Acid pKa: 15.842874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4595864
• LogD (pH = 7.4): 1.2714636
• Log P: 2.494778
• Molar Refractivity: 104.2329 cm^3
• Polarizability: 41.434326 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds