ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

C31H35FN4O5S — CID 175230368

About ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 175230368) has the molecular formula C31H35FN4O5S and a molecular weight of 594.71 g/mol. Its IUPAC name is ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• PubChem CID: 175230368
• Molecular Formula: C31H35FN4O5S
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.23
• IUPAC Name: ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccnc(C=NS(=O)(=O)C(C)(C)C)c3F)cc12
• InChI: InChI=1S/C31H35FN4O5S/c1-7-40-29(37)17-22-10-8-9-11-28(22)41-19-26-24-16-21(12-13-27(24)36(35-26)20(2)3)23-14-15-33-25(30(23)32)18-34-42(38,39)31(4,5)6/h8-16,18,20H,7,17,19H2,1-6H3
• InChIKey: GEBHHQNMMXKGHO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 112.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 175230368) is ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccnc(C=NS(=O)(=O)C(C)(C)C)c3F)cc12.

What is the InChIKey of ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The InChIKey is GEBHHQNMMXKGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O5S/c1-7-40-29(37)17-22-10-8-9-11-28(22)41-19-26-24-16-21(12-13-27(24)36(35-26)20(2)3)23-14-15-33-25(30(23)32)18-34-42(38,39)31(4,5)6/h8-16,18,20H,7,17,19H2,1-6H3.

What are the key properties of ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 594.71 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 175230368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).