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

• ChemBase ID: 207996
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c12c(ncn(c2=O)CCc2cc(c(cc2)OC)OC)c2c([nH]1)ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23N3O4/c1-4-29-15-6-7-17-16(12-15)20-21(24-17)22(26)25(13-23-20)10-9-14-5-8-18(27-2)19(11-14)28-3/h5-8,11-13,24H,4,9-10H2,1-3H3
• InChIKey: XYLKOKIOUQJVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263906
• PubChem CID: 1782130

CALCULATED PROPERTIES

• Acid pKa: 11.314802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8636372
• LogD (pH = 7.4): 2.864057
• Log P: 2.8641095
• Molar Refractivity: 112.2659 cm^3
• Polarizability: 42.86529 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds