2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate

C34H37ClF3N3O7S — CID 162542161

About 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate

2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate (PubChem CID 162542161) has the molecular formula C34H37ClF3N3O7S and a molecular weight of 724.20 g/mol. Its IUPAC name is 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate
• PubChem CID: 162542161
• Molecular Formula: C34H37ClF3N3O7S
• Molecular Weight: 724.20 g/mol
• Exact Mass: 723.20
• IUPAC Name: 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate
• SMILES: COc1cc(-c2c[s+](CCC3CCCCC3)c(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)n2)c(OC)cc1Cl.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H36ClN3O5S.C2HF3O2/c1-19-12-20(2)30-22(13-19)14-26(36(30)17-29(37)38)31(39)35-32-34-25(18-42(32)11-10-21-8-6-5-7-9-21)23-15-28(41-4)24(33)16-27(23)40-3;3-2(4,5)1(6)7/h12-16,18,21H,5-11,17H2,1-4H3,(H-,34,35,37,38,39);(H,6,7)
• InChIKey: YNZSRBCYPKTYCH-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 142.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.20
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate?

The IUPAC name of 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate (CID 162542161) is 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate is COc1cc(-c2c[s+](CCC3CCCCC3)c(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)n2)c(OC)cc1Cl.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate?

The InChIKey is YNZSRBCYPKTYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O5S.C2HF3O2/c1-19-12-20(2)30-22(13-19)14-26(36(30)17-29(37)38)31(39)35-32-34-25(18-42(32)11-10-21-8-6-5-7-9-21)23-15-28(41-4)24(33)16-27(23)40-3;3-2(4,5)1(6)7/h12-16,18,21H,5-11,17H2,1-4H3,(H-,34,35,37,38,39);(H,6,7).

What are the key properties of 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate?

2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate has a molecular weight of 724.20 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 162542161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).