N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225761
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(OC)cc3)c2c(c1=O)cccc2
• InChI: InChI=1S/C24H25N3O4/c1-30-12-11-27-15-21(18-5-3-4-6-19(18)24(27)29)23(28)25-10-9-16-14-26-22-8-7-17(31-2)13-20(16)22/h3-8,13-15,26H,9-12H2,1-2H3,(H,25,28)
• InChIKey: UIRMFHUSTFTIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methoxyethyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281671
• PubChem CID: 71753534

CALCULATED PROPERTIES

• Acid pKa: 15.211543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3629498
• LogD (pH = 7.4): 2.3629756
• Log P: 2.362976
• Molar Refractivity: 119.0114 cm^3
• Polarizability: 46.197163 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds