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

• ChemBase ID: 225390
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: CC(Cn1cc(C(=O)Nc2cccc3c2ccn3C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C23H23N3O2/c1-15(2)13-26-14-19(16-7-4-5-8-17(16)23(26)28)22(27)24-20-9-6-10-21-18(20)11-12-25(21)3/h4-12,14-15H,13H2,1-3H3,(H,24,27)
• InChIKey: YTTSQFNJWADIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281300
• PubChem CID: 56763594

CALCULATED PROPERTIES

• Acid pKa: 12.90638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.040036
• LogD (pH = 7.4): 4.040035
• Log P: 4.040036
• Molar Refractivity: 112.3364 cm^3
• Polarizability: 42.921654 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