3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2-phenylethyl)pyrrolidine-2,5-dione

• ChemBase ID: 222856
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(=O)C(N2Cc3c(c4c([nH]3)ccc(c4)OC)CC2)CC1=O)CCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C24H25N3O3/c1-30-17-7-8-20-19(13-17)18-10-11-26(15-21(18)25-20)22-14-23(28)27(24(22)29)12-9-16-5-3-2-4-6-16/h2-8,13,22,25H,9-12,14-15H2,1H3
• InChIKey: QQWVMJIMADSACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2-phenylethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2-phenylethyl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164278766
• PubChem CID: 43865626

CALCULATED PROPERTIES

• Acid pKa: 16.509794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6313918
• LogD (pH = 7.4): 2.8585577
• Log P: 2.8623803
• Molar Refractivity: 114.9601 cm^3
• Polarizability: 45.48991 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds