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

C52H53ClF2N8O7 — CID 166152285

About 6-chloro-1-[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-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-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 166152285) has the molecular formula C52H53ClF2N8O7 and a molecular weight of 975.49 g/mol. Its IUPAC name is 6-chloro-1-[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-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-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• PubChem CID: 166152285
• Molecular Formula: C52H53ClF2N8O7
• Molecular Weight: 975.49 g/mol
• Exact Mass: 974.37
• IUPAC Name: 6-chloro-1-[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-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(CCN3CCN(C4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
• InChI: InChI=1S/C52H53ClF2N8O7/c1-29-45(30(2)58(3)57-29)46-39(53)12-11-36-35(7-5-25-70-43-8-4-6-31-26-32(54)9-10-34(31)43)48(52(68)69)62(47(36)46)24-21-59-19-22-60(23-20-59)33-15-17-61(18-16-33)42-28-38-37(27-40(42)55)50(66)63(51(38)67)41-13-14-44(64)56-49(41)65/h4,6,8-12,26-28,33,41H,5,7,13-25H2,1-3H3,(H,68,69)(H,56,64,65)
• InChIKey: ZYZIVABVRYLUBL-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 162.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.49
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-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-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 166152285) is 6-chloro-1-[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-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-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-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-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-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(CCN3CCN(C4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12.

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

The InChIKey is ZYZIVABVRYLUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53ClF2N8O7/c1-29-45(30(2)58(3)57-29)46-39(53)12-11-36-35(7-5-25-70-43-8-4-6-31-26-32(54)9-10-34(31)43)48(52(68)69)62(47(36)46)24-21-59-19-22-60(23-20-59)33-15-17-61(18-16-33)42-28-38-37(27-40(42)55)50(66)63(51(38)67)41-13-14-44(64)56-49(41)65/h4,6,8-12,26-28,33,41H,5,7,13-25H2,1-3H3,(H,68,69)(H,56,64,65).

What are the key properties of 6-chloro-1-[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-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-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-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 975.49 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-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 166152285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).