3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C57H65ClFN9O8 — CID 171789099

About 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 171789099) has the molecular formula C57H65ClFN9O8 and a molecular weight of 1058.65 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 171789099
• Molecular Formula: C57H65ClFN9O8
• Molecular Weight: 1058.65 g/mol
• Exact Mass: 1057.46
• IUPAC Name: 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• SMILES: Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OCCCN3CCN(C)CC3)n(CCN3CCN(C(=O)COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c12
• InChI: InChI=1S/C57H65ClFN9O8/c1-36-51(37(2)63(4)61-36)52-45(58)17-16-42-41(11-7-31-74-47-12-5-9-38-33-39(59)14-15-40(38)47)54(57(73)75-32-8-20-64-23-21-62(3)22-24-64)67(53(42)52)30-27-65-25-28-66(29-26-65)50(70)35-76-48-13-6-10-43-44(48)34-68(56(43)72)46-18-19-49(69)60-55(46)71/h5-6,9-10,12-17,33,46H,7-8,11,18-32,34-35H2,1-4H3,(H,60,69,71)
• InChIKey: WIECSKJGAUJWBW-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 164.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.65
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 171789099) is 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OCCCN3CCN(C)CC3)n(CCN3CCN(C(=O)COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c12.

What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is WIECSKJGAUJWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65ClFN9O8/c1-36-51(37(2)63(4)61-36)52-45(58)17-16-42-41(11-7-31-74-47-12-5-9-38-33-39(59)14-15-40(38)47)54(57(73)75-32-8-20-64-23-21-62(3)22-24-64)67(53(42)52)30-27-65-25-28-66(29-26-65)50(70)35-76-48-13-6-10-43-44(48)34-68(56(43)72)46-18-19-49(69)60-55(46)71/h5-6,9-10,12-17,33,46H,7-8,11,18-32,34-35H2,1-4H3,(H,60,69,71).

What are the key properties of 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 1058.65 g/mol, XLogP of 6.39, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)propyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 171789099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).