3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 215974
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)CC(C1=O)NCCc1c2c([nH]c1)ccc(c2)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)CC(C1=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C22H23N3O4/c1-28-16-5-3-4-15(10-16)25-21(26)12-20(22(25)27)23-9-8-14-13-24-19-7-6-17(29-2)11-18(14)19/h3-7,10-11,13,20,23-24H,8-9,12H2,1-2H3
• InChIKey: LNPGETLWPJAHAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164271884
• PubChem CID: 4874252

CALCULATED PROPERTIES

• Acid pKa: 13.865036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49187118
• LogD (pH = 7.4): 1.1889734
• Log P: 2.2952569
• Molar Refractivity: 108.1065 cm^3
• Polarizability: 43.188267 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds