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

• ChemBase ID: 220391
• Molecular Formular: C28H24N4O3
• Molecular Mass: 464.51516
• Monoisotopic Mass: 464.18484065
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1cc(C(=O)NCCc2c[nH]c3c2cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N4O3/c33-26(29-13-12-20-16-30-24-11-4-3-10-23(20)24)19-8-5-9-22(14-19)32-27(34)25-15-18-6-1-2-7-21(18)17-31(25)28(32)35/h1-11,14,16,25,30H,12-13,15,17H2,(H,29,33)/t25-/m0/s1
• InChIKey: RSJKGHIJMNZIEZ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276301
• PubChem CID: 17572205

CALCULATED PROPERTIES

• Acid pKa: 13.11296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8176205
• LogD (pH = 7.4): 3.8176198
• Log P: 3.8176208
• Molar Refractivity: 132.7138 cm^3
• Polarizability: 51.376186 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds