4,5,6-trimethoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 215715
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)cc2c([nH]1)cc(c(c2OC)OC)OC
• Canonical SMILES: COc1cc2[nH]c(cc2c(c1OC)OC)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H25N3O4/c1-27-19-12-16-15(20(28-2)21(19)29-3)11-17(24-16)22(26)25-10-5-4-8-18(25)14-7-6-9-23-13-14/h6-7,9,11-13,18,24H,4-5,8,10H2,1-3H3
• InChIKey: OGWTVWXXFVGOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trimethoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 4,5,6-trimethoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

Database IDs

• PubChem SID: 164271625
• PubChem CID: 16406276

CALCULATED PROPERTIES

• Acid pKa: 12.930228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.165335
• LogD (pH = 7.4): 2.2329674
• Log P: 2.2339215
• Molar Refractivity: 109.5513 cm^3
• Polarizability: 43.096848 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds