6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

C44H52ClFN6O6 — CID 166152340

About 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 166152340) has the molecular formula C44H52ClFN6O6 and a molecular weight of 815.39 g/mol. Its IUPAC name is 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• PubChem CID: 166152340
• Molecular Formula: C44H52ClFN6O6
• Molecular Weight: 815.39 g/mol
• Exact Mass: 814.36
• IUPAC Name: 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• SMILES: Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)O)n(CCN3CCC(N4CCN(C(=O)OC(C)(C)C)CC4=O)CC3)c12
• InChI: InChI=1S/C44H52ClFN6O6/c1-27-38(28(2)48(6)47-27)39-35(45)15-14-34-33(10-8-24-57-36-11-7-9-29-25-30(46)12-13-32(29)36)41(42(54)55)52(40(34)39)22-20-49-18-16-31(17-19-49)51-23-21-50(26-37(51)53)43(56)58-44(3,4)5/h7,9,11-15,25,31H,8,10,16-24,26H2,1-6H3,(H,54,55)
• InChIKey: IILJYDCTHWEMJH-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 122.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.39
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
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 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 166152340) is 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)O)n(CCN3CCC(N4CCN(C(=O)OC(C)(C)C)CC4=O)CC3)c12.

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

The InChIKey is IILJYDCTHWEMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52ClFN6O6/c1-27-38(28(2)48(6)47-27)39-35(45)15-14-34-33(10-8-24-57-36-11-7-9-29-25-30(46)12-13-32(29)36)41(42(54)55)52(40(34)39)22-20-49-18-16-31(17-19-49)51-23-21-50(26-37(51)53)43(56)58-44(3,4)5/h7,9,11-15,25,31H,8,10,16-24,26H2,1-6H3,(H,54,55).

What are the key properties of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid has a molecular weight of 815.39 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 166152340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).