5-{2-[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethoxy}-2-methyl-4H-pyran-4-one

• ChemBase ID: 226178
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(c[nH]c2c1cccc2)C1=CCN(C(=O)COc2c(=O)cc(oc2)C)CC1
• Canonical SMILES: O=C(N1CCC(=CC1)c1c[nH]c2c1cccc2)COc1coc(cc1=O)C
• InChI: InChI=1S/C21H20N2O4/c1-14-10-19(24)20(12-26-14)27-13-21(25)23-8-6-15(7-9-23)17-11-22-18-5-3-2-4-16(17)18/h2-6,10-12,22H,7-9,13H2,1H3
• InChIKey: KPQQZOKUGCUCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethoxy}-2-methyl-4H-pyran-4-one
• IUPAC Traditional name: 5-{2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethoxy}-2-methylpyran-4-one

Database IDs

• PubChem SID: 164282088
• PubChem CID: 71692145

CALCULATED PROPERTIES

• Acid pKa: 16.054813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0366607
• LogD (pH = 7.4): 2.0366607
• Log P: 2.0366607
• Molar Refractivity: 104.7415 cm^3
• Polarizability: 40.02572 Å^3
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds