1-(3-methoxyphenyl)-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrrolidine-2,5-dione

• ChemBase ID: 219738
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)CC(C1=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O3/c1-28-15-6-4-5-14(11-15)25-21(26)12-20(22(25)27)24-10-9-19-17(13-24)16-7-2-3-8-18(16)23-19/h2-8,11,20,23H,9-10,12-13H2,1H3
• InChIKey: JUCZTZQRIJKAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(3-methoxyphenyl)-3-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164275648
• PubChem CID: 16409630

CALCULATED PROPERTIES

• Acid pKa: 13.774083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8177487
• LogD (pH = 7.4): 2.2682896
• Log P: 2.278503
• Molar Refractivity: 105.4805 cm^3
• Polarizability: 41.78387 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds