4-[(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: 219845
• Molecular Formular: C28H24N4O3
• Molecular Mass: 464.51516
• Monoisotopic Mass: 464.18484065
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1ccc(C(=O)NCCc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N4O3/c33-26(29-14-13-20-16-30-24-8-4-3-7-23(20)24)18-9-11-22(12-10-18)32-27(34)25-15-19-5-1-2-6-21(19)17-31(25)28(32)35/h1-12,16,25,30H,13-15,17H2,(H,29,33)/t25-/m0/s1
• InChIKey: FOLJWMAWPITPCE-VWLOTQADSA-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-(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-(1H-indol-3-yl)ethyl]benzamide

Database IDs

• PubChem SID: 164275755
• PubChem CID: 17571727

CALCULATED PROPERTIES

• Acid pKa: 13.1147585
• 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: 51.37625 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