8-methoxy-3-[2-(2-methoxyphenyl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 199364
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12c(ncn(c2=O)CCc2c(OC)cccc2)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCc1ccccc1OC
• InChI: InChI=1S/C20H19N3O3/c1-25-14-7-8-16-15(11-14)18-19(22-16)20(24)23(12-21-18)10-9-13-5-3-4-6-17(13)26-2/h3-8,11-12,22H,9-10H2,1-2H3
• InChIKey: HNFLEVOAFCTZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-[2-(2-methoxyphenyl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 8-methoxy-3-[2-(2-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164255274
• PubChem CID: 908082

CALCULATED PROPERTIES

• Acid pKa: 11.32005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6642497
• LogD (pH = 7.4): 2.664918
• Log P: 2.6649728
• Molar Refractivity: 101.0541 cm^3
• Polarizability: 38.50628 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds