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

• ChemBase ID: 225369
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: CC(Cn1cc(C(=O)Nc2cccc3c2cc[nH]3)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H21N3O2/c1-14(2)12-25-13-18(15-6-3-4-7-16(15)22(25)27)21(26)24-20-9-5-8-19-17(20)10-11-23-19/h3-11,13-14,23H,12H2,1-2H3,(H,24,26)
• InChIKey: WBCMVQMPKMCEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281279
• PubChem CID: 56763575

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.909749
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.81636
• LogD (pH = 7.4): 3.8163588
• Log P: 3.81636
• Molar Refractivity: 107.4397 cm^3
• Polarizability: 41.159206 Å^3
• Polar Surface Area: 65.2 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds