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

• ChemBase ID: 210021
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c12c(ncn(c2=O)CCc2c(OC)cccc2)c2c(n1C)cccc2
• Canonical SMILES: COc1ccccc1CCn1cnc2c(c1=O)n(C)c1c2cccc1
• InChI: InChI=1S/C20H19N3O2/c1-22-16-9-5-4-8-15(16)18-19(22)20(24)23(13-21-18)12-11-14-7-3-6-10-17(14)25-2/h3-10,13H,11-12H2,1-2H3
• InChIKey: LHBGYGRBKLOATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265931
• PubChem CID: 4836144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0456822
• LogD (pH = 7.4): 3.046312
• Log P: 3.0463202
• Molar Refractivity: 99.4876 cm^3
• Polarizability: 37.761772 Å^3
• Polar Surface Area: 46.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds