tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate

C24H22ClN3O3S — CID 134918163

About tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate

tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate (PubChem CID 134918163) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate
• PubChem CID: 134918163
• Molecular Formula: C24H22ClN3O3S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.11
• IUPAC Name: tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21
• InChI: InChI=1S/C24H22ClN3O3S/c1-24(2,3)31-21(29)13-28-19-11-7-4-8-15(19)12-20(28)22(30)27-23-26-18(14-32-23)16-9-5-6-10-17(16)25/h4-12,14H,13H2,1-3H3,(H,26,27,30)
• InChIKey: OMBPUJCASYMQKN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate (CID 134918163) is tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21.

What is the InChIKey of tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate?

The InChIKey is OMBPUJCASYMQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-24(2,3)31-21(29)13-28-19-11-7-4-8-15(19)12-20(28)22(30)27-23-26-18(14-32-23)16-9-5-6-10-17(16)25/h4-12,14H,13H2,1-3H3,(H,26,27,30).

What are the key properties of tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate?

tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate has a molecular weight of 467.98 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate is sourced from PubChem (CID 134918163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).