tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C45H55ClFN5O5 — CID 166152010

About tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-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-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166152010) has the molecular formula C45H55ClFN5O5 and a molecular weight of 800.42 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-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-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 166152010
• Molecular Formula: C45H55ClFN5O5
• Molecular Weight: 800.42 g/mol
• Exact Mass: 799.39
• IUPAC Name: tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-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(CCN(C(=O)OC(C)(C)C)C4)C3)c12
• InChI: InChI=1S/C45H55ClFN5O5/c1-28-37(29(2)49(9)48-28)38-35(46)18-17-34-33(13-11-23-55-36-14-10-12-30-24-31(47)15-16-32(30)36)40(41(53)56-43(3,4)5)52(39(34)38)22-21-50-25-45(26-50)19-20-51(27-45)42(54)57-44(6,7)8/h10,12,14-18,24H,11,13,19-23,25-27H2,1-9H3
• InChIKey: QZLPQIDHAIGBFF-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 91.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.42
LogP ≤ 5	9.51
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-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-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-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166152010) is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-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-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-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-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-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(CCN(C(=O)OC(C)(C)C)C4)C3)c12.

What is the InChIKey of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is QZLPQIDHAIGBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55ClFN5O5/c1-28-37(29(2)49(9)48-28)38-35(46)18-17-34-33(13-11-23-55-36-14-10-12-30-24-31(47)15-16-32(30)36)40(41(53)56-43(3,4)5)52(39(34)38)22-21-50-25-45(26-50)19-20-51(27-45)42(54)57-44(6,7)8/h10,12,14-18,24H,11,13,19-23,25-27H2,1-9H3.

What are the key properties of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-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-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 800.42 g/mol, XLogP of 9.51, 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-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166152010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).