[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C22H18N2O3S — CID 7954517

About [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 7954517) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
• PubChem CID: 7954517
• Molecular Formula: C22H18N2O3S
• Molecular Weight: 390.46 g/mol
• Exact Mass: 390.10
• IUPAC Name: [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
• SMILES: Cc1nc(C)c(C(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)s1
• InChI: InChI=1S/C22H18N2O3S/c1-13-21(28-14(2)24-13)22(26)27-20(15-8-4-3-5-9-15)19(25)17-12-23-18-11-7-6-10-16(17)18/h3-12,20,23H,1-2H3/t20-/m1/s1
• InChIKey: FKYYVOWTBKAXKH-HXUWFJFHSA-N
• XLogP: 5.02
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?

The IUPAC name of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 7954517) is [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)s1.

What is the InChIKey of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?

The InChIKey is FKYYVOWTBKAXKH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-13-21(28-14(2)24-13)22(26)27-20(15-8-4-3-5-9-15)19(25)17-12-23-18-11-7-6-10-16(17)18/h3-12,20,23H,1-2H3/t20-/m1/s1.

What are the key properties of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?

[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7954517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).