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

C28H34ClN5O5S — CID 23659387

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

ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-6-chloro-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate (PubChem CID 23659387) has the molecular formula C28H34ClN5O5S and a molecular weight of 588.13 g/mol. Its IUPAC name is ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-6-chloro-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-6-chloro-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
• PubChem CID: 23659387
• Molecular Formula: C28H34ClN5O5S
• Molecular Weight: 588.13 g/mol
• Exact Mass: 587.20
• IUPAC Name: ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-6-chloro-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
• SMILES: [H]/N=C(\N)c1cccc(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)c(Cl)cc3N2S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C28H34ClN5O5S/c1-3-38-27(35)17-40(36,37)34-22(8-7-19-5-4-6-20(13-19)28(31)32)14-21-15-26(24(29)16-25(21)34)39-23-9-11-33(12-10-23)18(2)30/h4-8,13,15-16,22-23,30H,3,9-12,14,17H2,1-2H3,(H3,31,32)/b8-7+,30-18+
• InChIKey: BJTJOEQCIJWGPJ-PCRXTQSQSA-N
• XLogP: 3.80
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.13
LogP ≤ 5	3.80
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]-6-chloro-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate?

The IUPAC name of ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-6-chloro-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate (CID 23659387) is ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-6-chloro-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate.

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

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

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

The InChIKey is BJTJOEQCIJWGPJ-PCRXTQSQSA-N. The full InChI is InChI=1S/C28H34ClN5O5S/c1-3-38-27(35)17-40(36,37)34-22(8-7-19-5-4-6-20(13-19)28(31)32)14-21-15-26(24(29)16-25(21)34)39-23-9-11-33(12-10-23)18(2)30/h4-8,13,15-16,22-23,30H,3,9-12,14,17H2,1-2H3,(H3,31,32)/b8-7+,30-18+.

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

ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-6-chloro-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate has a molecular weight of 588.13 g/mol, XLogP of 3.80, 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]-6-chloro-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate is sourced from PubChem (CID 23659387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).