3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate

C57H68N4O4 — CID 173241689

About 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate

3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate (PubChem CID 173241689) has the molecular formula C57H68N4O4 and a molecular weight of 873.20 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate
• PubChem CID: 173241689
• Molecular Formula: C57H68N4O4
• Molecular Weight: 873.20 g/mol
• Exact Mass: 872.52
• IUPAC Name: 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate
• SMILES: CCCCCn1cc(C2CCN(CCc3ccc(C=CC(=O)OC(=O)C=Cc4ccc(CCN5CCC(c6cn(CCOCC)c7ccccc67)CC5)cc4)cc3)CC2)c2ccccc21
• InChI: InChI=1S/C57H68N4O4/c1-3-5-10-33-60-42-52(50-11-6-8-13-54(50)60)48-29-36-58(37-30-48)34-27-46-19-15-44(16-20-46)23-25-56(62)65-57(63)26-24-45-17-21-47(22-18-45)28-35-59-38-31-49(32-39-59)53-43-61(40-41-64-4-2)55-14-9-7-12-51(53)55/h6-9,11-26,42-43,48-49H,3-5,10,27-41H2,1-2H3
• InChIKey: UNHZGTCXTWNFKV-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 68.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.20
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate?

The IUPAC name of 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate (CID 173241689) is 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate.

What is the SMILES notation for 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate?

The canonical SMILES for 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate is CCCCCn1cc(C2CCN(CCc3ccc(C=CC(=O)OC(=O)C=Cc4ccc(CCN5CCC(c6cn(CCOCC)c7ccccc67)CC5)cc4)cc3)CC2)c2ccccc21.

What is the InChIKey of 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate?

The InChIKey is UNHZGTCXTWNFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68N4O4/c1-3-5-10-33-60-42-52(50-11-6-8-13-54(50)60)48-29-36-58(37-30-48)34-27-46-19-15-44(16-20-46)23-25-56(62)65-57(63)26-24-45-17-21-47(22-18-45)28-35-59-38-31-49(32-39-59)53-43-61(40-41-64-4-2)55-14-9-7-12-51(53)55/h6-9,11-26,42-43,48-49H,3-5,10,27-41H2,1-2H3.

What are the key properties of 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate?

3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate has a molecular weight of 873.20 g/mol, XLogP of 11.46, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethyl]phenyl]prop-2-enoyl 3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 173241689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).