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

• ChemBase ID: 227014
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: N1(C(=O)C(N2Cc3c(c4c([nH]3)cccc4)CC2)CC1=O)C
• Canonical SMILES: O=C1CC(C(=O)N1C)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C16H17N3O2/c1-18-15(20)8-14(16(18)21)19-7-6-11-10-4-2-3-5-12(10)17-13(11)9-19/h2-5,14,17H,6-9H2,1H3
• InChIKey: DOJKHRZYMYCTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282924
• PubChem CID: 21761805

CALCULATED PROPERTIES

• Acid pKa: 16.329275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70092136
• LogD (pH = 7.4): 1.001358
• Log P: 1.0069174
• Molar Refractivity: 79.1293 cm^3
• Polarizability: 31.530083 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds