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

• ChemBase ID: 225533
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: COc1ccc(cc1)CCn1cc(C(=O)Nc2cccc3c2cc[nH]3)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H23N3O3/c1-33-19-11-9-18(10-12-19)14-16-30-17-23(20-5-2-3-6-21(20)27(30)32)26(31)29-25-8-4-7-24-22(25)13-15-28-24/h2-13,15,17,28H,14,16H2,1H3,(H,29,31)
• InChIKey: DLRXABXODAETQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281443
• PubChem CID: 56763721

CALCULATED PROPERTIES

• Acid pKa: 12.909747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.42752
• LogD (pH = 7.4): 4.427519
• Log P: 4.42752
• Molar Refractivity: 129.5263 cm^3
• Polarizability: 49.586964 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds