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

• ChemBase ID: 208090
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1n2C)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23N3O4/c1-24-17-7-6-15(27-2)12-16(17)20-21(24)22(26)25(13-23-20)10-9-14-5-8-18(28-3)19(11-14)29-4/h5-8,11-13H,9-10H2,1-4H3
• InChIKey: MOYZRDIHJRDKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264000
• PubChem CID: 1782662

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7305965
• LogD (pH = 7.4): 2.7309728
• Log P: 2.7309775
• Molar Refractivity: 112.414 cm^3
• Polarizability: 42.78475 Å^3
• Polar Surface Area: 65.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds