1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one

C32H32F3N3O4S — CID 170592192

About 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one

1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one (PubChem CID 170592192) has the molecular formula C32H32F3N3O4S and a molecular weight of 611.69 g/mol. Its IUPAC name is 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one.

Molecular Properties

• Compound Name: 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one
• PubChem CID: 170592192
• Molecular Formula: C32H32F3N3O4S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.21
• IUPAC Name: 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one
• SMILES: CCOCc1cc(CN2C(=O)C(C)(C)c3ccc(C(F)(F)F)cc32)ccc1-c1ccccc1SN(O)c1noc(C)c1C
• InChI: InChI=1S/C32H32F3N3O4S/c1-6-41-18-22-15-21(17-37-27-16-23(32(33,34)35)12-14-26(27)31(4,5)30(37)39)11-13-24(22)25-9-7-8-10-28(25)43-38(40)29-19(2)20(3)42-36-29/h7-16,40H,6,17-18H2,1-5H3
• InChIKey: IYWIRBXCZCGXCB-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 79.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one?

The IUPAC name of 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one (CID 170592192) is 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one.

What is the SMILES notation for 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one?

The canonical SMILES for 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one is CCOCc1cc(CN2C(=O)C(C)(C)c3ccc(C(F)(F)F)cc32)ccc1-c1ccccc1SN(O)c1noc(C)c1C.

What is the InChIKey of 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one?

The InChIKey is IYWIRBXCZCGXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O4S/c1-6-41-18-22-15-21(17-37-27-16-23(32(33,34)35)12-14-26(27)31(4,5)30(37)39)11-13-24(22)25-9-7-8-10-28(25)43-38(40)29-19(2)20(3)42-36-29/h7-16,40H,6,17-18H2,1-5H3.

What are the key properties of 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one?

1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one has a molecular weight of 611.69 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 170592192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).