tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C44H53ClFN5O5 — CID 171108091

About tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 171108091) has the molecular formula C44H53ClFN5O5 and a molecular weight of 786.39 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-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-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 171108091
• Molecular Formula: C44H53ClFN5O5
• Molecular Weight: 786.39 g/mol
• Exact Mass: 785.37
• IUPAC Name: tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-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(CCN3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c12
• InChI: InChI=1S/C44H53ClFN5O5/c1-27-36(28(2)48(9)47-27)37-34(45)18-17-33-32(13-11-21-54-35-14-10-12-29-22-30(46)15-16-31(29)35)39(40(52)55-42(3,4)5)51(38(33)37)20-19-49-23-44(24-49)25-50(26-44)41(53)56-43(6,7)8/h10,12,14-18,22H,11,13,19-21,23-26H2,1-9H3
• InChIKey: FVYSPIDFYXTRGC-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 91.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.39
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-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-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 171108091) is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-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-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-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-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-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(CCN3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c12.

What is the InChIKey of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is FVYSPIDFYXTRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53ClFN5O5/c1-27-36(28(2)48(9)47-27)37-34(45)18-17-33-32(13-11-21-54-35-14-10-12-29-22-30(46)15-16-31(29)35)39(40(52)55-42(3,4)5)51(38(33)37)20-19-49-23-44(24-49)25-50(26-44)41(53)56-43(6,7)8/h10,12,14-18,22H,11,13,19-21,23-26H2,1-9H3.

What are the key properties of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 786.39 g/mol, XLogP of 9.12, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 171108091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).