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

• ChemBase ID: 227945
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)Nc1c2c(n(cc2)C(C)C)ccc1
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)Nc1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C24H25N3O2/c1-15(2)26-13-12-19-21(10-7-11-22(19)26)25-23(28)20-14-27(16(3)4)24(29)18-9-6-5-8-17(18)20/h5-16H,1-4H3,(H,25,28)
• InChIKey: LJYTVMGGLCLJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2-(propan-2-yl)-N-[1-(propan-2-yl)-1H-indol-4-yl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-(1-isopropylindol-4-yl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164283855
• PubChem CID: 71755065

CALCULATED PROPERTIES

• Acid pKa: 12.905517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.342499
• LogD (pH = 7.4): 4.342498
• Log P: 4.342499
• Molar Refractivity: 116.927 cm^3
• Polarizability: 44.766644 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds