1-(3-methoxyphenyl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

• ChemBase ID: 222269
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21N3O3/c1-28-15-6-4-5-14(11-15)25-21(26)12-20(22(25)27)24-10-9-17-16-7-2-3-8-18(16)23-19(17)13-24/h2-8,11,20,23H,9-10,12-13H2,1H3
• InChIKey: PNRYUZKANXKBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(3-methoxyphenyl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164278179
• PubChem CID: 42648983

CALCULATED PROPERTIES

• Acid pKa: 13.77511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2170851
• LogD (pH = 7.4): 2.5020375
• Log P: 2.5072045
• Molar Refractivity: 105.3701 cm^3
• Polarizability: 41.785637 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