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

• ChemBase ID: 208396
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1n2C)CCc1ccccc1OC
• InChI: InChI=1S/C21H21N3O3/c1-23-17-9-8-15(26-2)12-16(17)19-20(23)21(25)24(13-22-19)11-10-14-6-4-5-7-18(14)27-3/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: XXNPJYZMXTZOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264306
• PubChem CID: 1783704

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8881097
• LogD (pH = 7.4): 2.888642
• Log P: 2.8886487
• Molar Refractivity: 105.9508 cm^3
• Polarizability: 40.267796 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