tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C55H63FN10O7 — CID 166151678

About tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166151678) has the molecular formula C55H63FN10O7 and a molecular weight of 995.17 g/mol. Its IUPAC name is tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 166151678
• Molecular Formula: C55H63FN10O7
• Molecular Weight: 995.17 g/mol
• Exact Mass: 994.49
• IUPAC Name: tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• SMILES: Cc1ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)n(CCN3CCN(C(=O)Cn4c(C)nc5c(C(=O)NC6CCC(=O)NC6=O)cc(N)cc54)CC3)c2c1-c1c(C)nn(C)c1C
• InChI: InChI=1S/C55H63FN10O7/c1-31-14-16-40-39(12-10-26-72-44-13-9-11-35-27-36(56)15-17-38(35)44)51(54(71)73-55(5,6)7)65(50(40)47(31)48-32(2)61-62(8)33(48)3)25-22-63-20-23-64(24-21-63)46(68)30-66-34(4)58-49-41(28-37(57)29-43(49)66)52(69)59-42-18-19-45(67)60-53(42)70/h9,11,13-17,27-29,42H,10,12,18-26,30,57H2,1-8H3,(H,59,69)(H,60,67,70)
• InChIKey: YGSNIGABDHXUDC-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 200.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.17
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166151678) is tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The canonical SMILES for tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is Cc1ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)n(CCN3CCN(C(=O)Cn4c(C)nc5c(C(=O)NC6CCC(=O)NC6=O)cc(N)cc54)CC3)c2c1-c1c(C)nn(C)c1C.

What is the InChIKey of tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is YGSNIGABDHXUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63FN10O7/c1-31-14-16-40-39(12-10-26-72-44-13-9-11-35-27-36(56)15-17-38(35)44)51(54(71)73-55(5,6)7)65(50(40)47(31)48-32(2)61-62(8)33(48)3)25-22-63-20-23-64(24-21-63)46(68)30-66-34(4)58-49-41(28-37(57)29-43(49)66)52(69)59-42-18-19-45(67)60-53(42)70/h9,11,13-17,27-29,42H,10,12,18-26,30,57H2,1-8H3,(H,59,69)(H,60,67,70).

What are the key properties of tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 995.17 g/mol, XLogP of 6.85, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166151678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).