tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate

C33H40ClN5O6SSi — CID 70803182

About tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate

tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate (PubChem CID 70803182) has the molecular formula C33H40ClN5O6SSi and a molecular weight of 698.32 g/mol. Its IUPAC name is tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate
• PubChem CID: 70803182
• Molecular Formula: C33H40ClN5O6SSi
• Molecular Weight: 698.32 g/mol
• Exact Mass: 697.22
• IUPAC Name: tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(C2=CC(NC(=O)c3cnn(Cc4ccc(Cl)s4)c3)=CN(COCC[Si](C)(C)C)CO2)cc2cc(O)ccc21
• InChI: InChI=1S/C33H40ClN5O6SSi/c1-33(2,3)45-32(42)39-27-9-7-25(40)13-22(27)14-28(39)29-15-24(18-37(21-44-29)20-43-11-12-47(4,5)6)36-31(41)23-16-35-38(17-23)19-26-8-10-30(34)46-26/h7-10,13-18,40H,11-12,19-21H2,1-6H3,(H,36,41)
• InChIKey: HXLRTNOYDXTWJJ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 120.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.32
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate (CID 70803182) is tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate is CC(C)(C)OC(=O)n1c(C2=CC(NC(=O)c3cnn(Cc4ccc(Cl)s4)c3)=CN(COCC[Si](C)(C)C)CO2)cc2cc(O)ccc21.

What is the InChIKey of tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate?

The InChIKey is HXLRTNOYDXTWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O6SSi/c1-33(2,3)45-32(42)39-27-9-7-25(40)13-22(27)14-28(39)29-15-24(18-37(21-44-29)20-43-11-12-47(4,5)6)36-31(41)23-16-35-38(17-23)19-26-8-10-30(34)46-26/h7-10,13-18,40H,11-12,19-21H2,1-6H3,(H,36,41).

What are the key properties of tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate?

tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate has a molecular weight of 698.32 g/mol, XLogP of 7.30, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate is sourced from PubChem (CID 70803182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).