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

• ChemBase ID: 192399
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CC(CCC1)(C)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCCC(C1)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-21(2)8-4-9-23(14-21)13-20(25)24-10-7-19-17(12-24)16-11-15(26-3)5-6-18(16)22-19/h5-6,11,22H,4,7-10,12-14H2,1-3H3
• InChIKey: PCCYGUDDTBNQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248309
• PubChem CID: 1776506

CALCULATED PROPERTIES

• Acid pKa: 15.842874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33059257
• LogD (pH = 7.4): 1.4435164
• Log P: 2.298654
• Molar Refractivity: 104.1598 cm^3
• Polarizability: 41.434326 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds