ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate

C29H36N4O7S — CID 23661246

About ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate

ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate (PubChem CID 23661246) has the molecular formula C29H36N4O7S and a molecular weight of 584.70 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate
• PubChem CID: 23661246
• Molecular Formula: C29H36N4O7S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.23
• IUPAC Name: ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate
• SMILES: [H]/N=C(\N)c1cccc(/C=C/C2Cc3cc(OC4CCNCC4)c(C(=O)OCC)cc3N2S(=O)(=O)CC(=O)OCC)c1
• InChI: InChI=1S/C29H36N4O7S/c1-3-38-27(34)18-41(36,37)33-22(9-8-19-6-5-7-20(14-19)28(30)31)15-21-16-26(40-23-10-12-32-13-11-23)24(17-25(21)33)29(35)39-4-2/h5-9,14,16-17,22-23,32H,3-4,10-13,15,18H2,1-2H3,(H3,30,31)/b9-8+
• InChIKey: IIQWWXHWXCTHQD-CMDGGOBGSA-N
• XLogP: 2.62
• TPSA: 161.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate?

The IUPAC name of ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate (CID 23661246) is ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate.

What is the SMILES notation for ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate?

The canonical SMILES for ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate is [H]/N=C(\N)c1cccc(/C=C/C2Cc3cc(OC4CCNCC4)c(C(=O)OCC)cc3N2S(=O)(=O)CC(=O)OCC)c1.

What is the InChIKey of ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate?

The InChIKey is IIQWWXHWXCTHQD-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H36N4O7S/c1-3-38-27(34)18-41(36,37)33-22(9-8-19-6-5-7-20(14-19)28(30)31)15-21-16-26(40-23-10-12-32-13-11-23)24(17-25(21)33)29(35)39-4-2/h5-9,14,16-17,22-23,32H,3-4,10-13,15,18H2,1-2H3,(H3,30,31)/b9-8+.

What are the key properties of ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate?

ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate has a molecular weight of 584.70 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 23661246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).