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

• ChemBase ID: 225167
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H19N3O2/c1-23-14-18(16-7-3-4-8-17(16)21(23)26)20(25)22-11-13-24-12-10-15-6-2-5-9-19(15)24/h2-10,12,14H,11,13H2,1H3,(H,22,25)
• InChIKey: SZXRKZPILUBBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281077
• PubChem CID: 56698858

CALCULATED PROPERTIES

• Acid pKa: 15.338383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5798619
• LogD (pH = 7.4): 2.579885
• Log P: 2.5798855
• Molar Refractivity: 101.1228 cm^3
• Polarizability: 39.323814 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