N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225749
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COCCn1cc(C(=O)NCCc2c[nH]c3c2cccc3)c2c(c1=O)cccc2
• InChI: InChI=1S/C23H23N3O3/c1-29-13-12-26-15-20(18-7-2-3-8-19(18)23(26)28)22(27)24-11-10-16-14-25-21-9-5-4-6-17(16)21/h2-9,14-15,25H,10-13H2,1H3,(H,24,27)
• InChIKey: YRFQDKQQAQDOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281659
• PubChem CID: 71753523

CALCULATED PROPERTIES

• Acid pKa: 15.310371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.520621
• LogD (pH = 7.4): 2.5206468
• Log P: 2.5206473
• Molar Refractivity: 112.5482 cm^3
• Polarizability: 43.686768 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds