2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide

C30H26F3N5O3S — CID 90448881

About 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide

2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 90448881) has the molecular formula C30H26F3N5O3S and a molecular weight of 593.63 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 90448881
• Molecular Formula: C30H26F3N5O3S
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.17
• IUPAC Name: 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
• SMILES: COc1ccc(CC(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)c3ccc(C4(C(F)(F)F)NN4)cc3)c(C)s2)cc1
• InChI: InChI=1S/C30H26F3N5O3S/c1-17-26(35-28(42-17)34-25(39)15-18-3-10-23(41-2)11-4-18)21-7-12-24-20(16-21)13-14-38(24)27(40)19-5-8-22(9-6-19)29(36-37-29)30(31,32)33/h3-12,16,36-37H,13-15H2,1-2H3,(H,34,35,39)
• InChIKey: TVYMMNKAZGGFLK-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 115.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (CID 90448881) is 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide is COc1ccc(CC(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)c3ccc(C4(C(F)(F)F)NN4)cc3)c(C)s2)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is TVYMMNKAZGGFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3S/c1-17-26(35-28(42-17)34-25(39)15-18-3-10-23(41-2)11-4-18)21-7-12-24-20(16-21)13-14-38(24)27(40)19-5-8-22(9-6-19)29(36-37-29)30(31,32)33/h3-12,16,36-37H,13-15H2,1-2H3,(H,34,35,39).

What are the key properties of 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?

2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 593.63 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 90448881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).