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

• ChemBase ID: 192809
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CC(CC(C1)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CC(C)CC(C1)C
• InChI: InChI=1S/C21H29N3O2/c1-14-8-15(2)11-23(10-14)13-21(25)24-7-6-20-18(12-24)17-9-16(26-3)4-5-19(17)22-20/h4-5,9,14-15,22H,6-8,10-13H2,1-3H3
• InChIKey: BHWBAGYYZDYIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248719
• PubChem CID: 4208494

CALCULATED PROPERTIES

• Acid pKa: 15.842874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6981457
• LogD (pH = 7.4): 1.0232344
• Log P: 2.2856262
• Molar Refractivity: 104.2333 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

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