tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C46H50ClFN6O6 — CID 167233234

About tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 167233234) has the molecular formula C46H50ClFN6O6 and a molecular weight of 837.39 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 167233234
• Molecular Formula: C46H50ClFN6O6
• Molecular Weight: 837.39 g/mol
• Exact Mass: 836.35
• IUPAC Name: tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-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(CCCOCCn3c(C)nc4c(C(=O)NO)cccc43)c12
• InChI: InChI=1S/C46H50ClFN6O6/c1-27-39(28(2)52(7)50-27)40-36(47)20-19-34-33(14-10-24-59-38-16-8-12-30-26-31(48)17-18-32(30)38)43(45(56)60-46(4,5)6)54(42(34)40)21-11-23-58-25-22-53-29(3)49-41-35(44(55)51-57)13-9-15-37(41)53/h8-9,12-13,15-20,26,57H,10-11,14,21-25H2,1-7H3,(H,51,55)
• InChIKey: UVIKYMADROEMQR-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 134.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.39
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 167233234) is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

What is the SMILES notation for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The canonical SMILES for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-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(CCCOCCn3c(C)nc4c(C(=O)NO)cccc43)c12.

What is the InChIKey of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is UVIKYMADROEMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClFN6O6/c1-27-39(28(2)52(7)50-27)40-36(47)20-19-34-33(14-10-24-59-38-16-8-12-30-26-31(48)17-18-32(30)38)43(45(56)60-46(4,5)6)54(42(34)40)21-11-23-58-25-22-53-29(3)49-41-35(44(55)51-57)13-9-15-37(41)53/h8-9,12-13,15-20,26,57H,10-11,14,21-25H2,1-7H3,(H,51,55).

What are the key properties of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 837.39 g/mol, XLogP of 9.46, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[3-[2-[4-(hydroxycarbamoyl)-2-methylbenzimidazol-1-yl]ethoxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 167233234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).