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

• ChemBase ID: 199958
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c12c(ncn(c2=O)CCCN2C(=O)CCC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C1CCCN1CCCn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C17H18N4O2/c22-14-7-3-8-20(14)9-4-10-21-11-18-15-12-5-1-2-6-13(12)19-16(15)17(21)23/h1-2,5-6,11,19H,3-4,7-10H2
• InChIKey: SETDITVZGAXABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255868
• PubChem CID: 908323

CALCULATED PROPERTIES

• Acid pKa: 11.067451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49881655
• LogD (pH = 7.4): 0.49958968
• Log P: 0.49968255
• Molar Refractivity: 88.8111 cm^3
• Polarizability: 33.565662 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds