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

• ChemBase ID: 214648
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: C1(=C(OC(OC1=O)(C)C)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: OC1=C(C(=O)OC(O1)(C)C)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C17H18N2O4/c1-17(2)22-15(20)12(16(21)23-17)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h3-6,14,18-20H,7-8H2,1-2H3
• InChIKey: YAGTTYHRTUXBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270558
• PubChem CID: 4967994

CALCULATED PROPERTIES

• Acid pKa: 6.3565674
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1584603
• LogD (pH = 7.4): 1.8118345
• Log P: 1.8888342
• Molar Refractivity: 93.8928 cm^3
• Polarizability: 33.924057 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds