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

• ChemBase ID: 208945
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c12c(c3c(n1C)ccc(c3)C)ncn(c2=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1cnc2c(c1=O)n(C)c1c2cc(cc1)C
• InChI: InChI=1S/C22H23N3O3/c1-14-5-7-17-16(11-14)20-21(24(17)2)22(26)25(13-23-20)10-9-15-6-8-18(27-3)19(12-15)28-4/h5-8,11-13H,9-10H2,1-4H3
• InChIKey: ZLQOVYZXXMIQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264855
• PubChem CID: 1807948

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4016583
• LogD (pH = 7.4): 3.402065
• Log P: 3.4020703
• Molar Refractivity: 110.992 cm^3
• Polarizability: 42.033665 Å^3
• Polar Surface Area: 56.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds