6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

C54H60ClFN8O6 — CID 171788517

About 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 171788517) has the molecular formula C54H60ClFN8O6 and a molecular weight of 971.57 g/mol. Its IUPAC name is 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• PubChem CID: 171788517
• Molecular Formula: C54H60ClFN8O6
• Molecular Weight: 971.57 g/mol
• Exact Mass: 970.43
• IUPAC Name: 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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(CN4CCN(c5ccc6c(c5)C(C)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
• InChI: InChI=1S/C54H60ClFN8O6/c1-32-48(34(3)59(4)58-32)49-44(55)15-14-41-40(8-6-28-70-46-9-5-7-36-29-37(56)10-12-39(36)46)51(54(68)69)63(50(41)49)27-24-60-20-18-35(19-21-60)31-61-22-25-62(26-23-61)38-11-13-42-43(30-38)33(2)64(53(42)67)45-16-17-47(65)57-52(45)66/h5,7,9-15,29-30,33,35,45H,6,8,16-28,31H2,1-4H3,(H,68,69)(H,57,65,66)
• InChIKey: WIGCRLDSWMDHKP-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 145.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.57
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The IUPAC name of 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 171788517) is 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

What is the SMILES notation for 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The canonical SMILES for 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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(CN4CCN(c5ccc6c(c5)C(C)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12.

What is the InChIKey of 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The InChIKey is WIGCRLDSWMDHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60ClFN8O6/c1-32-48(34(3)59(4)58-32)49-44(55)15-14-41-40(8-6-28-70-46-9-5-7-36-29-37(56)10-12-39(36)46)51(54(68)69)63(50(41)49)27-24-60-20-18-35(19-21-60)31-61-22-25-62(26-23-61)38-11-13-42-43(30-38)33(2)64(53(42)67)45-16-17-47(65)57-52(45)66/h5,7,9-15,29-30,33,35,45H,6,8,16-28,31H2,1-4H3,(H,68,69)(H,57,65,66).

What are the key properties of 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid has a molecular weight of 971.57 g/mol, XLogP of 8.17, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 171788517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).