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

• ChemBase ID: 207018
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1c[nH]c2c1cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1CSC2N1C(=O)c1c2cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O2S/c25-19(22-10-9-13-11-23-17-8-4-3-5-14(13)17)18-12-27-21-16-7-2-1-6-15(16)20(26)24(18)21/h1-8,11,18,21,23H,9-10,12H2,(H,22,25)/t18-,21?/m0/s1
• InChIKey: FSMJLDBTPRGNTG-YMXDCFFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262928
• PubChem CID: 16401747

CALCULATED PROPERTIES

• Acid pKa: 13.225997
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7997184
• LogD (pH = 7.4): 2.7997177
• Log P: 2.7997184
• Molar Refractivity: 106.6228 cm^3
• Polarizability: 41.820152 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