2,2-dimethylpropanoyloxymethyl 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

C55H59ClFN7O10 — CID 171789056

About 2,2-dimethylpropanoyloxymethyl 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

2,2-dimethylpropanoyloxymethyl 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 171789056) has the molecular formula C55H59ClFN7O10 and a molecular weight of 1032.57 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 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: 2,2-dimethylpropanoyloxymethyl 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: 171789056
• Molecular Formula: C55H59ClFN7O10
• Molecular Weight: 1032.57 g/mol
• Exact Mass: 1031.40
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 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)OCOC(=O)C(C)(C)C)n(CCN3CCN(C(=O)COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c12
• InChI: InChI=1S/C55H59ClFN7O10/c1-32-47(33(2)60(6)59-32)48-41(56)18-17-38-37(12-9-27-71-43-13-7-10-34-28-35(57)15-16-36(34)43)50(53(69)73-31-74-54(70)55(3,4)5)63(49(38)48)26-23-61-21-24-62(25-22-61)46(66)30-72-44-14-8-11-39-40(44)29-64(52(39)68)42-19-20-45(65)58-51(42)67/h7-8,10-11,13-18,28,42H,9,12,19-27,29-31H2,1-6H3,(H,58,65,67)
• InChIKey: IVRLVWZJLITQKO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 183.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.57
LogP ≤ 5	7.30
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 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 2,2-dimethylpropanoyloxymethyl 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 171789056) is 2,2-dimethylpropanoyloxymethyl 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 2,2-dimethylpropanoyloxymethyl 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 2,2-dimethylpropanoyloxymethyl 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)OCOC(=O)C(C)(C)C)n(CCN3CCN(C(=O)COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 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 IVRLVWZJLITQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59ClFN7O10/c1-32-47(33(2)60(6)59-32)48-41(56)18-17-38-37(12-9-27-71-43-13-7-10-34-28-35(57)15-16-36(34)43)50(53(69)73-31-74-54(70)55(3,4)5)63(49(38)48)26-23-61-21-24-62(25-22-61)46(66)30-72-44-14-8-11-39-40(44)29-64(52(39)68)42-19-20-45(65)58-51(42)67/h7-8,10-11,13-18,28,42H,9,12,19-27,29-31H2,1-6H3,(H,58,65,67).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 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?

2,2-dimethylpropanoyloxymethyl 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 1032.57 g/mol, XLogP of 7.30, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 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 171789056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).