4-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

• ChemBase ID: 220125
• Molecular Formular: C29H26N4O4
• Molecular Mass: 494.54114
• Monoisotopic Mass: 494.19540533
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1ccc(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1ccc(cc1)N1C(=O)[C@H]3N(C1=O)Cc1c(C3)cccc1)c[nH]2
• InChI: InChI=1S/C29H26N4O4/c1-37-23-10-11-25-24(15-23)20(16-31-25)12-13-30-27(34)18-6-8-22(9-7-18)33-28(35)26-14-19-4-2-3-5-21(19)17-32(26)29(33)36/h2-11,15-16,26,31H,12-14,17H2,1H3,(H,30,34)/t26-/m0/s1
• InChIKey: WAYRATFXCSEZFL-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

Database IDs

• PubChem SID: 164276035
• PubChem CID: 17571971

CALCULATED PROPERTIES

• Acid pKa: 13.114968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6599493
• LogD (pH = 7.4): 3.6599486
• Log P: 3.6599495
• Molar Refractivity: 139.177 cm^3
• Polarizability: 53.88897 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds