2-(4-methyl-1-oxo-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentan-2-yl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 225564
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1Cc2c([nH]c3c2cccc3)CC1)CC(C)C
• Canonical SMILES: CC(CC(N1Cc2c(C1=O)cccc2)C(=O)N1CCc2c(C1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C25H27N3O2/c1-16(2)13-23(28-14-17-7-3-4-8-18(17)24(28)29)25(30)27-12-11-22-20(15-27)19-9-5-6-10-21(19)26-22/h3-10,16,23,26H,11-15H2,1-2H3
• InChIKey: GUSPRKBVHWDTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentan-2-yl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-(4-methyl-1-oxo-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentan-2-yl)-3H-isoindol-1-one

Database IDs

• PubChem SID: 164281474
• PubChem CID: 71753350

CALCULATED PROPERTIES

• Acid pKa: 15.062433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.518156
• LogD (pH = 7.4): 3.518156
• Log P: 3.518156
• Molar Refractivity: 118.3487 cm^3
• Polarizability: 46.130604 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds