[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate

C23H20BrN3O3S — CID 55703829

About [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate (PubChem CID 55703829) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate
• PubChem CID: 55703829
• Molecular Formula: C23H20BrN3O3S
• Molecular Weight: 498.40 g/mol
• Exact Mass: 497.04
• IUPAC Name: [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate
• SMILES: Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3[nH]c4ccccc4c3Br)cs2)c1
• InChI: InChI=1S/C23H20BrN3O3S/c1-13-7-8-14(2)18(9-13)26-19(28)10-20-25-15(12-31-20)11-30-23(29)22-21(24)16-5-3-4-6-17(16)27-22/h3-9,12,27H,10-11H2,1-2H3,(H,26,28)
• InChIKey: DLGASAOJKVMLGX-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.40
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate?

The IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate (CID 55703829) is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate.

What is the SMILES notation for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate?

The canonical SMILES for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate is Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)c3[nH]c4ccccc4c3Br)cs2)c1.

What is the InChIKey of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate?

The InChIKey is DLGASAOJKVMLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-13-7-8-14(2)18(9-13)26-19(28)10-20-25-15(12-31-20)11-30-23(29)22-21(24)16-5-3-4-6-17(16)27-22/h3-9,12,27H,10-11H2,1-2H3,(H,26,28).

What are the key properties of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate?

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate has a molecular weight of 498.40 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 55703829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).