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

• ChemBase ID: 225837
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1Cc2c([nH]c3c2cccc3)CC1)C(C)C
• Canonical SMILES: CC(C(N1Cc2c(C1=O)cccc2)C(=O)N1CCc2c(C1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C24H25N3O2/c1-15(2)22(27-13-16-7-3-4-8-17(16)23(27)28)24(29)26-12-11-21-19(14-26)18-9-5-6-10-20(18)25-21/h3-10,15,22,25H,11-14H2,1-2H3
• InChIKey: PLBGRTARFGWPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281747
• PubChem CID: 71753606

CALCULATED PROPERTIES

• Acid pKa: 15.06179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.151541
• LogD (pH = 7.4): 3.151541
• Log P: 3.151541
• Molar Refractivity: 113.6707 cm^3
• Polarizability: 44.285744 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds