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

C50H51ClFN7O9 — CID 171788688

About 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 171788688) has the molecular formula C50H51ClFN7O9 and a molecular weight of 948.45 g/mol. Its IUPAC name is 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• PubChem CID: 171788688
• Molecular Formula: C50H51ClFN7O9
• Molecular Weight: 948.45 g/mol
• Exact Mass: 947.34
• IUPAC Name: 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• SMILES: COc1ccc2c(c1OCC(=O)N1CCN(CCn3c(C(=O)O)c(CCCOc4cccc5cc(F)ccc45)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)CC1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C50H51ClFN7O9/c1-28-43(29(2)55(3)54-28)44-37(51)14-12-34-33(8-6-24-67-39-9-5-7-30-25-31(52)10-11-32(30)39)46(50(64)65)58(45(34)44)23-20-56-18-21-57(22-19-56)42(61)27-68-47-36-26-59(38-15-17-41(60)53-48(38)62)49(63)35(36)13-16-40(47)66-4/h5,7,9-14,16,25,38H,6,8,15,17-24,26-27H2,1-4H3,(H,64,65)(H,53,60,62)
• InChIKey: NPCNWHITHYKAND-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 177.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.45
LogP ≤ 5	6.31
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-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 171788688) is 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is COc1ccc2c(c1OCC(=O)N1CCN(CCn3c(C(=O)O)c(CCCOc4cccc5cc(F)ccc45)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)CC1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]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 NPCNWHITHYKAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51ClFN7O9/c1-28-43(29(2)55(3)54-28)44-37(51)14-12-34-33(8-6-24-67-39-9-5-7-30-25-31(52)10-11-32(30)39)46(50(64)65)58(45(34)44)23-20-56-18-21-57(22-19-56)42(61)27-68-47-36-26-59(38-15-17-41(60)53-48(38)62)49(63)35(36)13-16-40(47)66-4/h5,7,9-14,16,25,38H,6,8,15,17-24,26-27H2,1-4H3,(H,64,65)(H,53,60,62).

What are the key properties of 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]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 948.45 g/mol, XLogP of 6.31, 15 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-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-methoxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]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 171788688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).