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

• ChemBase ID: 227174
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)NCCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COCCn1cc(C(=O)NCCn2ccc3c2cccc3OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C24H25N3O4/c1-30-15-14-27-16-20(17-6-3-4-7-18(17)24(27)29)23(28)25-11-13-26-12-10-19-21(26)8-5-9-22(19)31-2/h3-10,12,16H,11,13-15H2,1-2H3,(H,25,28)
• InChIKey: DYALJVHSRVCBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283084
• PubChem CID: 71754306

CALCULATED PROPERTIES

• Acid pKa: 15.216449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3752153
• LogD (pH = 7.4): 2.3752384
• Log P: 2.3752387
• Molar Refractivity: 118.6295 cm^3
• Polarizability: 46.201992 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds