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

• ChemBase ID: 225799
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCN1C(=O)c2c(C1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H21N3O2/c26-21(10-12-25-13-15-5-1-2-6-16(15)22(25)27)24-11-9-20-18(14-24)17-7-3-4-8-19(17)23-20/h1-8,23H,9-14H2
• InChIKey: SMOQJTJSGNFWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281709
• PubChem CID: 71753570

CALCULATED PROPERTIES

• Acid pKa: 15.091112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9322941
• LogD (pH = 7.4): 1.9322944
• Log P: 1.9322944
• Molar Refractivity: 104.8806 cm^3
• Polarizability: 40.596695 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