N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase ID: 221938
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)NCCc1c[nH]c2c1cccc2)CCCOC
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)cc(cc2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O4/c1-30-12-4-11-26-22(28)18-8-7-15(13-19(18)23(26)29)21(27)24-10-9-16-14-25-20-6-3-2-5-17(16)20/h2-3,5-8,13-14,25H,4,9-12H2,1H3,(H,24,27)
• InChIKey: YFHVMIDRMCIYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

Database IDs

• PubChem SID: 164277848
• PubChem CID: 26245338

CALCULATED PROPERTIES

• Acid pKa: 13.850543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1162958
• LogD (pH = 7.4): 2.1162958
• Log P: 2.116296
• Molar Refractivity: 114.5496 cm^3
• Polarizability: 43.49361 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds