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

• ChemBase ID: 225274
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: CC(CCn1cc(C(=O)Nc2cccc3c2cc[nH]3)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C23H23N3O2/c1-15(2)11-13-26-14-19(16-6-3-4-7-17(16)23(26)28)22(27)25-21-9-5-8-20-18(21)10-12-24-20/h3-10,12,14-15,24H,11,13H2,1-2H3,(H,25,27)
• InChIKey: SOSPOORCNGOICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281184
• PubChem CID: 56763491

CALCULATED PROPERTIES

• Acid pKa: 12.909759
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.182975
• LogD (pH = 7.4): 4.182974
• Log P: 4.182975
• Molar Refractivity: 112.1177 cm^3
• Polarizability: 43.004505 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds