3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 194674
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C22H23N3O5/c1-27-16-6-5-13(9-17(16)28-2)7-8-25-12-23-20-14-10-18(29-3)19(30-4)11-15(14)24-21(20)22(25)26/h5-6,9-12,24H,7-8H2,1-4H3
• InChIKey: OHUAOVMAONSVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164250584
• PubChem CID: 1748336

CALCULATED PROPERTIES

• Acid pKa: 11.302083
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3492992
• LogD (pH = 7.4): 2.3495784
• Log P: 2.34963
• Molar Refractivity: 113.9805 cm^3
• Polarizability: 43.54875 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds