3-(2,2-dimethoxyethyl)-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 194795
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)CC(OC)OC
• Canonical SMILES: COC(Cn1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC)OC
• InChI: InChI=1S/C16H19N3O5/c1-21-11-5-9-10(6-12(11)22-2)18-15-14(9)17-8-19(16(15)20)7-13(23-3)24-4/h5-6,8,13,18H,7H2,1-4H3
• InChIKey: AFSLVRRBHKMGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethoxyethyl)-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(2,2-dimethoxyethyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164250705
• PubChem CID: 906944

CALCULATED PROPERTIES

• Acid pKa: 11.294584
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8836318
• LogD (pH = 7.4): 0.8837153
• Log P: 0.8837655
• Molar Refractivity: 88.5111 cm^3
• Polarizability: 34.01889 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds