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

• ChemBase ID: 209036
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1cnc2c(c1=O)n(C)c1c2cc(cc1)OC
• InChI: InChI=1S/C20H19N3O3/c1-22-17-9-8-15(26-3)10-16(17)18-19(22)20(24)23(12-21-18)11-13-4-6-14(25-2)7-5-13/h4-10,12H,11H2,1-3H3
• InChIKey: NQBIFIIGUKMPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264946
• PubChem CID: 1808241

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.599682
• LogD (pH = 7.4): 2.5999837
• Log P: 2.5999877
• Molar Refractivity: 101.1958 cm^3
• Polarizability: 38.422688 Å^3
• Polar Surface Area: 56.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds