6-hydroxy-2,2-dimethyl-5-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2,4-dihydro-1,3-dioxin-4-one

• ChemBase ID: 214316
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: C1(=C(OC(OC1=O)(C)C)O)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: OC1=C(C(=O)OC(O1)(C)C)C1N(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C18H20N2O4/c1-18(2)23-16(21)13(17(22)24-18)15-14-11(8-9-20(15)3)10-6-4-5-7-12(10)19-14/h4-7,15,19,21H,8-9H2,1-3H3
• InChIKey: YACAEIDFENNALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2,2-dimethyl-5-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2,4-dihydro-1,3-dioxin-4-one
• IUPAC Traditional name: 6-hydroxy-2,2-dimethyl-5-{2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,3-dioxin-4-one

Database IDs

• PubChem SID: 164270226
• PubChem CID: 4869817

CALCULATED PROPERTIES

• Acid pKa: 7.2637854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5201545
• LogD (pH = 7.4): 2.3907013
• Log P: 2.655867
• Molar Refractivity: 99.1875 cm^3
• Polarizability: 35.7649 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds