(3R)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 204699
• Molecular Formular: C23H23N3O4S
• Molecular Mass: 437.51142
• Monoisotopic Mass: 437.14092723
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1c[nH]c2c1cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O4S/c1-29-18-8-7-15-19(20(18)30-2)22(28)26-17(12-31-23(15)26)21(27)24-10-9-13-11-25-16-6-4-3-5-14(13)16/h3-8,11,17,23,25H,9-10,12H2,1-2H3,(H,24,27)/t17-,23?/m0/s1
• InChIKey: BRECCPFDBHMWAM-NVHKAFQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-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]-6,7-dimethoxy-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164260609
• PubChem CID: 16401192

CALCULATED PROPERTIES

• Acid pKa: 14.956519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4843757
• LogD (pH = 7.4): 2.4843757
• Log P: 2.4843757
• Molar Refractivity: 119.5492 cm^3
• Polarizability: 46.85693 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds