(3R)-N-[2-(1H-indol-3-yl)ethyl]-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 204189
• Molecular Formular: C23H23N3O2S
• Molecular Mass: 405.51262
• Monoisotopic Mass: 405.15109799
• SMILES: N12C(SC([C@H]2C(=O)NCCc2c[nH]c3c2cccc3)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1[C@H](C(=O)NCCc1c[nH]c3c1cccc3)C(S2)(C)C
• InChI: InChI=1S/C23H23N3O2S/c1-23(2)19(26-21(28)16-8-3-4-9-17(16)22(26)29-23)20(27)24-12-11-14-13-25-18-10-6-5-7-15(14)18/h3-10,13,19,22,25H,11-12H2,1-2H3,(H,24,27)/t19-,22?/m1/s1
• InChIKey: GKOYFQGZTYMOAY-LCQOSCCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[2-(1H-indol-3-yl)ethyl]-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-N-[2-(1H-indol-3-yl)ethyl]-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164260099
• PubChem CID: 16401077

CALCULATED PROPERTIES

• Acid pKa: 13.201513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4452214
• LogD (pH = 7.4): 3.445221
• Log P: 3.4452214
• Molar Refractivity: 115.6242 cm^3
• Polarizability: 45.509766 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds