N-(1H-indol-6-yl)-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225471
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: COCCn1cc(C(=O)Nc2ccc3c(c2)[nH]cc3)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H19N3O3/c1-27-11-10-24-13-18(16-4-2-3-5-17(16)21(24)26)20(25)23-15-7-6-14-8-9-22-19(14)12-15/h2-9,12-13,22H,10-11H2,1H3,(H,23,25)
• InChIKey: YDIVRMHPBOSNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-6-yl)-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-6-yl)-2-(2-methoxyethyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281381
• PubChem CID: 56763668

CALCULATED PROPERTIES

• Molar Refractivity: 104.739 cm^3
• Polarizability: 39.98846 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.4130745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5250814
• LogD (pH = 7.4): 2.525081
• Log P: 2.5250814

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds