N-(1-methyl-1H-indol-4-yl)-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225379
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: CC(CCn1cc(C(=O)Nc2cccc3c2ccn3C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C24H25N3O2/c1-16(2)11-14-27-15-20(17-7-4-5-8-18(17)24(27)29)23(28)25-21-9-6-10-22-19(21)12-13-26(22)3/h4-10,12-13,15-16H,11,14H2,1-3H3,(H,25,28)
• InChIKey: FPWOHWVPSILVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-indol-4-yl)-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 2-(3-methylbutyl)-N-(1-methylindol-4-yl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281289
• PubChem CID: 56763584

CALCULATED PROPERTIES

• Acid pKa: 12.906389
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.406651
• LogD (pH = 7.4): 4.4066496
• Log P: 4.406651
• Molar Refractivity: 117.0144 cm^3
• Polarizability: 44.76699 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds