3-{[2-(5-methyl-1H-indol-3-yl)ethyl]amino}-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione

• ChemBase ID: 217204
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: N1(C(=O)CC(C1=O)NCCc1c2c([nH]c1)ccc(c2)C)c1ccc(cc1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CCNC1CC(=O)N(C1=O)c1ccc(cc1)C(C)C)c[nH]2
• InChI: InChI=1S/C24H27N3O2/c1-15(2)17-5-7-19(8-6-17)27-23(28)13-22(24(27)29)25-11-10-18-14-26-21-9-4-16(3)12-20(18)21/h4-9,12,14-15,22,25-26H,10-11,13H2,1-3H3
• InChIKey: HHGCDXBWXWVDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-methyl-1H-indol-3-yl)ethyl]amino}-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(4-isopropylphenyl)-3-{[2-(5-methyl-1H-indol-3-yl)ethyl]amino}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164273114
• PubChem CID: 16407305

CALCULATED PROPERTIES

• Acid pKa: 13.873468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.571975
• LogD (pH = 7.4): 3.248627
• Log P: 4.36903
• Molar Refractivity: 114.4121 cm^3
• Polarizability: 45.395283 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds