N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 226352
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cn(CC(C)C)c(=O)c3c1cccc3)c[nH]2
• InChI: InChI=1S/C25H27N3O3/c1-16(2)14-28-15-22(19-6-4-5-7-20(19)25(28)30)24(29)26-11-10-17-13-27-23-9-8-18(31-3)12-21(17)23/h4-9,12-13,15-16,27H,10-11,14H2,1-3H3,(H,26,29)
• InChIKey: QEEWFZKSCQOTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164282262
• PubChem CID: 71692294

CALCULATED PROPERTIES

• Acid pKa: 15.3200245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6542284
• LogD (pH = 7.4): 3.6542544
• Log P: 3.6542547
• Molar Refractivity: 121.7121 cm^3
• Polarizability: 47.357586 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