tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane

C57H67N7O9 — CID 166155155

About tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane

tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane (PubChem CID 166155155) has the molecular formula C57H67N7O9 and a molecular weight of 994.20 g/mol. Its IUPAC name is tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane
• PubChem CID: 166155155
• Molecular Formula: C57H67N7O9
• Molecular Weight: 994.20 g/mol
• Exact Mass: 993.50
• IUPAC Name: tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane
• SMILES: CC.Cc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)OC(C)(C)C)n(CCN3CCN(C(=O)COc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)c2c1-c1c(C)nn(C)c1C
• InChI: InChI=1S/C55H61N7O9.C2H6/c1-33-21-22-39-38(18-13-31-69-42-19-11-15-36-14-9-10-16-37(36)42)50(54(68)71-55(4,5)6)61(49(39)46(33)47-34(2)56-58(8)35(47)3)30-27-59-25-28-60(29-26-59)45(64)32-70-43-20-12-17-40-48(43)53(67)62(51(40)65)41-23-24-44(63)57(7)52(41)66;1-2/h9-12,14-17,19-22,41H,13,18,23-32H2,1-8H3;1-2H3
• InChIKey: VKZRXKAUOCQAQX-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 165.82 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.20
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane?

The IUPAC name of tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane (CID 166155155) is tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane.

What is the SMILES notation for tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane?

The canonical SMILES for tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane is CC.Cc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)OC(C)(C)C)n(CCN3CCN(C(=O)COc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)c2c1-c1c(C)nn(C)c1C.

What is the InChIKey of tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane?

The InChIKey is VKZRXKAUOCQAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61N7O9.C2H6/c1-33-21-22-39-38(18-13-31-69-42-19-11-15-36-14-9-10-16-37(36)42)50(54(68)71-55(4,5)6)61(49(39)46(33)47-34(2)56-58(8)35(47)3)30-27-59-25-28-60(29-26-59)45(64)32-70-43-20-12-17-40-48(43)53(67)62(51(40)65)41-23-24-44(63)57(7)52(41)66;1-2/h9-12,14-17,19-22,41H,13,18,23-32H2,1-8H3;1-2H3.

What are the key properties of tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane?

tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane has a molecular weight of 994.20 g/mol, XLogP of 8.08, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane is sourced from PubChem (CID 166155155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).