ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride

C29H35ClF3N5O5S — CID 10189857

About ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride

ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride (PubChem CID 10189857) has the molecular formula C29H35ClF3N5O5S and a molecular weight of 658.14 g/mol. Its IUPAC name is ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride
• PubChem CID: 10189857
• Molecular Formula: C29H35ClF3N5O5S
• Molecular Weight: 658.14 g/mol
• Exact Mass: 657.20
• IUPAC Name: ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1cccc(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)c(C(F)(F)F)cc3N2S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C29H34F3N5O5S.ClH/c1-3-41-27(38)17-43(39,40)37-22(8-7-19-5-4-6-20(13-19)28(34)35)14-21-15-26(24(16-25(21)37)29(30,31)32)42-23-9-11-36(12-10-23)18(2)33;/h4-8,13,15-16,22-23,33H,3,9-12,14,17H2,1-2H3,(H3,34,35);1H/b8-7+,33-18+
• InChIKey: SNQPUJPAOWRZJJ-NABOCMFPSA-N
• XLogP: 4.59
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.14
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride?

The IUPAC name of ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride (CID 10189857) is ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride.

What is the SMILES notation for ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride?

The canonical SMILES for ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1cccc(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)c(C(F)(F)F)cc3N2S(=O)(=O)CC(=O)OCC)c1.

What is the InChIKey of ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride?

The InChIKey is SNQPUJPAOWRZJJ-NABOCMFPSA-N. The full InChI is InChI=1S/C29H34F3N5O5S.ClH/c1-3-41-27(38)17-43(39,40)37-22(8-7-19-5-4-6-20(13-19)28(34)35)14-21-15-26(24(16-25(21)37)29(30,31)32)42-23-9-11-36(12-10-23)18(2)33;/h4-8,13,15-16,22-23,33H,3,9-12,14,17H2,1-2H3,(H3,34,35);1H/b8-7+,33-18+;.

What are the key properties of ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride?

ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride has a molecular weight of 658.14 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride is sourced from PubChem (CID 10189857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).