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

• ChemBase ID: 226526
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2c[nH]c3c2cccc3)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C24H25N3O2/c1-16(2)14-27-15-21(19-8-3-4-9-20(19)24(27)29)23(28)25-12-11-17-13-26-22-10-6-5-7-18(17)22/h3-10,13,15-16,26H,11-12,14H2,1-2H3,(H,25,28)
• InChIKey: WEDAXIBVRVTBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282436
• PubChem CID: 71753690

CALCULATED PROPERTIES

• Acid pKa: 15.416234
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8118997
• LogD (pH = 7.4): 3.8119256
• Log P: 3.811926
• Molar Refractivity: 115.2489 cm^3
• Polarizability: 44.858715 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds