4-(1H-indol-3-yl)-N-[5-methoxy-2-(2-oxopyrrolidin-1-yl)phenyl]butanamide

• ChemBase ID: 225882
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1(c2c(NC(=O)CCCc3c[nH]c4c3cccc4)cc(cc2)OC)C(=O)CCC1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CCCc1c[nH]c2c1cccc2)N1CCCC1=O
• InChI: InChI=1S/C23H25N3O3/c1-29-17-11-12-21(26-13-5-10-23(26)28)20(14-17)25-22(27)9-4-6-16-15-24-19-8-3-2-7-18(16)19/h2-3,7-8,11-12,14-15,24H,4-6,9-10,13H2,1H3,(H,25,27)
• InChIKey: IAUGPZVOYFKENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-N-[5-methoxy-2-(2-oxopyrrolidin-1-yl)phenyl]butanamide
• IUPAC Traditional name: 4-(1H-indol-3-yl)-N-[5-methoxy-2-(2-oxopyrrolidin-1-yl)phenyl]butanamide

Database IDs

• PubChem SID: 164281792
• PubChem CID: 71691894

CALCULATED PROPERTIES

• Acid pKa: 12.631722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2043035
• LogD (pH = 7.4): 3.204301
• Log P: 3.2043035
• Molar Refractivity: 113.2688 cm^3
• Polarizability: 44.039696 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds