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

• ChemBase ID: 213927
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: C1(=C(OC(OC1=O)(C)C)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)C1=C(O)OC(OC1=O)(C)C
• InChI: InChI=1S/C18H20N2O5/c1-18(2)24-16(21)13(17(22)25-18)15-14-10(6-7-19-15)11-8-9(23-3)4-5-12(11)20-14/h4-5,8,15,19-21H,6-7H2,1-3H3
• InChIKey: PVTJMKWJJWSFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269837
• PubChem CID: 4869152

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): 0.9591719
• LogD (pH = 7.4): 1.4445187
• Log P: 1.5538588
• Molar Refractivity: 100.356 cm^3
• Polarizability: 36.449036 Å^3
• Polar Surface Area: 92.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.195326
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds