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

• ChemBase ID: 225804
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCCN1C(=O)c2c(C1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C23H23N3O2/c27-22(10-5-12-26-14-16-6-1-2-7-17(16)23(26)28)25-13-11-21-19(15-25)18-8-3-4-9-20(18)24-21/h1-4,6-9,24H,5,10-15H2
• InChIKey: KAGDPWOJWNXFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281714
• PubChem CID: 71753575

CALCULATED PROPERTIES

• Acid pKa: 15.092186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.220955
• LogD (pH = 7.4): 2.2209556
• Log P: 2.2209556
• Molar Refractivity: 109.6356 cm^3
• Polarizability: 42.44118 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