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

C28H35N5O5S — CID 74082067

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

ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate (PubChem CID 74082067) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
• PubChem CID: 74082067
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(C=CC2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc3N2S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C28H35N5O5S/c1-3-37-27(34)18-39(35,36)33-23(8-7-20-5-4-6-21(15-20)28(30)31)16-22-17-25(9-10-26(22)33)38-24-11-13-32(14-12-24)19(2)29/h4-10,15,17,23-24,29H,3,11-14,16,18H2,1-2H3,(H3,30,31)/b8-7?,29-19+
• InChIKey: LVCZQFDLEWGGOE-BGKGCREGSA-N
• XLogP: 3.15
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	3.15
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-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate?

The IUPAC name of ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate (CID 74082067) is ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate.

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

The canonical SMILES for ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate is [H]/N=C(\N)c1cccc(C=CC2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc3N2S(=O)(=O)CC(=O)OCC)c1.

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

The InChIKey is LVCZQFDLEWGGOE-BGKGCREGSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-3-37-27(34)18-39(35,36)33-23(8-7-20-5-4-6-21(15-20)28(30)31)16-22-17-25(9-10-26(22)33)38-24-11-13-32(14-12-24)19(2)29/h4-10,15,17,23-24,29H,3,11-14,16,18H2,1-2H3,(H3,30,31)/b8-7?,29-19+.

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

ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate has a molecular weight of 553.69 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate is sourced from PubChem (CID 74082067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).