3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 207845
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(ncn(c2=O)CCc2cc(c(cc2)OC)OC)c2c(n1C)cccc2
• Canonical SMILES: COc1cc(ccc1OC)CCn1cnc2c(c1=O)n(C)c1c2cccc1
• InChI: InChI=1S/C21H21N3O3/c1-23-16-7-5-4-6-15(16)19-20(23)21(25)24(13-22-19)11-10-14-8-9-17(26-2)18(12-14)27-3/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: RVEMNTVBKLAZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164263755
• PubChem CID: 1781534

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.88822
• LogD (pH = 7.4): 2.8886435
• Log P: 2.8886487
• Molar Refractivity: 105.9508 cm^3
• Polarizability: 40.269825 Å^3
• Polar Surface Area: 56.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds