2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 119494
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)c3c(C1=O)cccc3)c[nH]2
• InChI: InChI=1S/C19H16N2O3/c1-24-13-6-7-17-16(10-13)12(11-20-17)8-9-21-18(22)14-4-2-3-5-15(14)19(21)23/h2-7,10-11,20H,8-9H2,1H3
• InChIKey: YFCVRSLQAHYLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-(2-(5-methoxy-1H-indol-3-yl)ethyl)isoindoline-1,3-dione

Database IDs

• PubChem SID: 162107626
• PubChem CID: 792894

CALCULATED PROPERTIES

• Acid pKa: 16.483921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.871324
• LogD (pH = 7.4): 2.871324
• Log P: 2.871324
• Molar Refractivity: 91.1288 cm^3
• Polarizability: 35.117874 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true