tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C53H57ClFN7O7 — CID 166152451

About tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166152451) has the molecular formula C53H57ClFN7O7 and a molecular weight of 958.53 g/mol. Its IUPAC name is tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 166152451
• Molecular Formula: C53H57ClFN7O7
• Molecular Weight: 958.53 g/mol
• Exact Mass: 957.40
• IUPAC Name: tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-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)OC(C)(C)C)n(CCC3CCC(Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CN3C)c12
• InChI: InChI=1S/C53H57ClFN7O7/c1-29-44(30(2)60(7)58-29)46-39(54)21-20-37-36(13-10-26-68-42-15-8-11-31-27-32(55)16-19-35(31)42)48(52(67)69-53(3,4)5)61(47(37)46)25-24-34-18-17-33(28-59(34)6)56-40-14-9-12-38-45(40)51(66)62(50(38)65)41-22-23-43(63)57-49(41)64/h8-9,11-12,14-16,19-21,27,33-34,41,56H,10,13,17-18,22-26,28H2,1-7H3,(H,57,63,64)
• InChIKey: CUUXEMKKQMGNGC-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 157.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.53
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166152451) is tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-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 tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The canonical SMILES for tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-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)OC(C)(C)C)n(CCC3CCC(Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CN3C)c12.

What is the InChIKey of tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is CUUXEMKKQMGNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57ClFN7O7/c1-29-44(30(2)60(7)58-29)46-39(54)21-20-37-36(13-10-26-68-42-15-8-11-31-27-32(55)16-19-35(31)42)48(52(67)69-53(3,4)5)61(47(37)46)25-24-34-18-17-33(28-59(34)6)56-40-14-9-12-38-45(40)51(66)62(50(38)65)41-22-23-43(63)57-49(41)64/h8-9,11-12,14-16,19-21,27,33-34,41,56H,10,13,17-18,22-26,28H2,1-7H3,(H,57,63,64).

What are the key properties of tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 958.53 g/mol, XLogP of 8.94, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-1-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-methylpiperidin-2-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166152451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).