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

• ChemBase ID: 222010
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)NCCc1c[nH]c2c1cccc2)C(CC)C
• Canonical SMILES: CCC(N1C(=O)c2c(C1=O)cc(cc2)C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H23N3O3/c1-3-14(2)26-22(28)18-9-8-15(12-19(18)23(26)29)21(27)24-11-10-16-13-25-20-7-5-4-6-17(16)20/h4-9,12-14,25H,3,10-11H2,1-2H3,(H,24,27)
• InChIKey: IKSZQDJKVSJPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277920
• PubChem CID: 42648942

CALCULATED PROPERTIES

• Acid pKa: 13.848394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3992171
• LogD (pH = 7.4): 3.3992171
• Log P: 3.3992171
• Molar Refractivity: 112.3321 cm^3
• Polarizability: 42.79835 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds