1-(2-{8-methoxy-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 186536
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c12c(ncn(c2=O)CCN2C(=O)CCC2)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCN1CCCC1=O
• InChI: InChI=1S/C17H18N4O3/c1-24-11-4-5-13-12(9-11)15-16(19-13)17(23)21(10-18-15)8-7-20-6-2-3-14(20)22/h4-5,9-10,19H,2-3,6-8H2,1H3
• InChIKey: CTIXBDLPEWAFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{8-methoxy-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{8-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl}ethyl)pyrrolidin-2-one

Database IDs

• PubChem SID: 164242446
• PubChem CID: 933063

CALCULATED PROPERTIES

• Acid pKa: 11.31852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2814194
• LogD (pH = 7.4): 0.28199762
• Log P: 0.28205153
• Molar Refractivity: 90.4089 cm^3
• Polarizability: 34.25206 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds