tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

C43H40F4N4O2 — CID 160574184

About tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 160574184) has the molecular formula C43H40F4N4O2 and a molecular weight of 720.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 160574184
• Molecular Formula: C43H40F4N4O2
• Molecular Weight: 720.81 g/mol
• Exact Mass: 720.31
• IUPAC Name: tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(-c5ccc6nc(C7CCCC7)[nH]c6c5)ccc3-4)cc2C1
• InChI: InChI=1S/C43H40F4N4O2/c1-41(2,3)53-40(52)51-18-6-9-38(51)37-23-29-19-25(12-16-34(29)48-37)26-10-14-30-31-15-11-27(21-33(31)43(46,47)42(44,45)32(30)20-26)28-13-17-35-36(22-28)50-39(49-35)24-7-4-5-8-24/h10-17,19-22,24,38H,4-9,18,23H2,1-3H3,(H,49,50)/t38-/m0/s1
• InChIKey: RAXWKFCULFATJA-LHEWISCISA-N
• XLogP: 11.45
• TPSA: 70.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.81
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 160574184) is tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(-c5ccc6nc(C7CCCC7)[nH]c6c5)ccc3-4)cc2C1.

What is the InChIKey of tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is RAXWKFCULFATJA-LHEWISCISA-N. The full InChI is InChI=1S/C43H40F4N4O2/c1-41(2,3)53-40(52)51-18-6-9-38(51)37-23-29-19-25(12-16-34(29)48-37)26-10-14-30-31-15-11-27(21-33(31)43(46,47)42(44,45)32(30)20-26)28-13-17-35-36(22-28)50-39(49-35)24-7-4-5-8-24/h10-17,19-22,24,38H,4-9,18,23H2,1-3H3,(H,49,50)/t38-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 720.81 g/mol, XLogP of 11.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160574184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).