[2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate

C32H37N3O7 — CID 54518715

About [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate

[2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate (PubChem CID 54518715) has the molecular formula C32H37N3O7 and a molecular weight of 575.66 g/mol. Its IUPAC name is [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate.

Molecular Properties

• Compound Name: [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate
• PubChem CID: 54518715
• Molecular Formula: C32H37N3O7
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.26
• IUPAC Name: [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate
• SMILES: CCOC(=O)Oc1ccc(C=CC=CC(=O)NCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1OC(=O)OCC
• InChI: InChI=1S/C32H37N3O7/c1-3-39-31(37)41-28-14-13-23(21-29(28)42-32(38)40-4-2)9-5-8-12-30(36)33-17-20-35-18-15-24(16-19-35)26-22-34-27-11-7-6-10-25(26)27/h5-14,21-22,24,34H,3-4,15-20H2,1-2H3,(H,33,36)
• InChIKey: YOFZCLRRRXBCME-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 119.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate?

The IUPAC name of [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate (CID 54518715) is [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate.

What is the SMILES notation for [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate?

The canonical SMILES for [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C=CC=CC(=O)NCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1OC(=O)OCC.

What is the InChIKey of [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate?

The InChIKey is YOFZCLRRRXBCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7/c1-3-39-31(37)41-28-14-13-23(21-29(28)42-32(38)40-4-2)9-5-8-12-30(36)33-17-20-35-18-15-24(16-19-35)26-22-34-27-11-7-6-10-25(26)27/h5-14,21-22,24,34H,3-4,15-20H2,1-2H3,(H,33,36).

What are the key properties of [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate?

[2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate has a molecular weight of 575.66 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate is sourced from PubChem (CID 54518715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).