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

• ChemBase ID: 225304
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: COCCn1cc(C(=O)Nc2cccc3c2ccn3C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-24-11-10-17-19(8-5-9-20(17)24)23-21(26)18-14-25(12-13-28-2)22(27)16-7-4-3-6-15(16)18/h3-11,14H,12-13H2,1-2H3,(H,23,26)
• InChIKey: XRCVBMQKCXPQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281214
• PubChem CID: 56763518

CALCULATED PROPERTIES

• Acid pKa: 12.9063015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7487574
• LogD (pH = 7.4): 2.7487562
• Log P: 2.7487574
• Molar Refractivity: 109.6357 cm^3
• Polarizability: 41.75269 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds