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

C54H58ClF2N9O7 — CID 166152584

About tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-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-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166152584) has the molecular formula C54H58ClF2N9O7 and a molecular weight of 1018.56 g/mol. Its IUPAC name is tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]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: tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 166152584
• Molecular Formula: C54H58ClF2N9O7
• Molecular Weight: 1018.56 g/mol
• Exact Mass: 1017.41
• IUPAC Name: tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]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)OC(C)(C)C)n(CCN3CCN(C(=O)Cn4c(C)nc5c(C(=O)NC6CCC(=O)NC6=O)cc(F)cc54)CC3)c12
• InChI: InChI=1S/C54H58ClF2N9O7/c1-30-46(31(2)62(7)61-30)47-40(55)16-15-38-37(11-9-25-72-43-12-8-10-33-26-34(56)13-14-36(33)43)50(53(71)73-54(4,5)6)65(49(38)47)24-21-63-19-22-64(23-20-63)45(68)29-66-32(3)58-48-39(27-35(57)28-42(48)66)51(69)59-41-17-18-44(67)60-52(41)70/h8,10,12-16,26-28,41H,9,11,17-25,29H2,1-7H3,(H,59,69)(H,60,67,70)
• InChIKey: BOFZTWZMTHWOBX-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 174.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.56
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
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-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]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 tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166152584) is tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]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 tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]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 tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]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)OC(C)(C)C)n(CCN3CCN(C(=O)Cn4c(C)nc5c(C(=O)NC6CCC(=O)NC6=O)cc(F)cc54)CC3)c12.

What is the InChIKey of tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]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 BOFZTWZMTHWOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58ClF2N9O7/c1-30-46(31(2)62(7)61-30)47-40(55)16-15-38-37(11-9-25-72-43-12-8-10-33-26-34(56)13-14-36(33)43)50(53(71)73-54(4,5)6)65(49(38)47)24-21-63-19-22-64(23-20-63)45(68)29-66-32(3)58-48-39(27-35(57)28-42(48)66)51(69)59-41-17-18-44(67)60-52(41)70/h8,10,12-16,26-28,41H,9,11,17-25,29H2,1-7H3,(H,59,69)(H,60,67,70).

What are the key properties of tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-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-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]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 1018.56 g/mol, XLogP of 7.75, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]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 166152584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).