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

• ChemBase ID: 208195
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1cnc2c(c1=O)n(C)c1c2cc(cc1)OC
• InChI: InChI=1S/C21H21N3O3/c1-23-18-9-8-16(27-3)12-17(18)19-20(23)21(25)24(13-22-19)11-10-14-4-6-15(26-2)7-5-14/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: OLWBWZCJCQGICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264105
• PubChem CID: 1783000

CALCULATED PROPERTIES

• Polar Surface Area: 56.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.88817
• LogD (pH = 7.4): 2.8886428
• Log P: 2.8886487
• Molar Refractivity: 105.9508 cm^3
• Polarizability: 40.267643 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds