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

C43H51ClFN5O6 — CID 166151978

About tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-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-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166151978) has the molecular formula C43H51ClFN5O6 and a molecular weight of 788.36 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-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-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 166151978
• Molecular Formula: C43H51ClFN5O6
• Molecular Weight: 788.36 g/mol
• Exact Mass: 787.35
• IUPAC Name: tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-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(CCN3CCN(C(=O)OC(C)(C)C)CC3=O)c12
• InChI: InChI=1S/C43H51ClFN5O6/c1-26-36(27(2)47(9)46-26)37-33(44)18-17-32-31(13-11-23-54-34-14-10-12-28-24-29(45)15-16-30(28)34)39(40(52)55-42(3,4)5)50(38(32)37)22-21-48-19-20-49(25-35(48)51)41(53)56-43(6,7)8/h10,12,14-18,24H,11,13,19-23,25H2,1-9H3
• InChIKey: BYBCKNOYUHKAHC-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 108.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.36
LogP ≤ 5	8.65
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-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-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-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166151978) is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-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-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-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-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-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(CCN3CCN(C(=O)OC(C)(C)C)CC3=O)c12.

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

The InChIKey is BYBCKNOYUHKAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClFN5O6/c1-26-36(27(2)47(9)46-26)37-33(44)18-17-32-31(13-11-23-54-34-14-10-12-28-24-29(45)15-16-30(28)34)39(40(52)55-42(3,4)5)50(38(32)37)22-21-48-19-20-49(25-35(48)51)41(53)56-43(6,7)8/h10,12,14-18,24H,11,13,19-23,25H2,1-9H3.

What are the key properties of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-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-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 788.36 g/mol, XLogP of 8.65, 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-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166151978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).