6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

C50H50ClN7O9 — CID 166152192

About 6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 166152192) has the molecular formula C50H50ClN7O9 and a molecular weight of 928.44 g/mol. Its IUPAC name is 6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• PubChem CID: 166152192
• Molecular Formula: C50H50ClN7O9
• Molecular Weight: 928.44 g/mol
• Exact Mass: 927.34
• IUPAC Name: 6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• SMILES: Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCN(C(=O)COc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)c12
• InChI: InChI=1S/C50H50ClN7O9/c1-29-42(30(2)54(4)52-29)44-36(51)18-17-34-33(14-9-27-66-38-15-7-11-31-10-5-6-12-32(31)38)46(50(64)65)57(45(34)44)26-23-55-21-24-56(25-22-55)41(60)28-67-39-16-8-13-35-43(39)49(63)58(47(35)61)37-19-20-40(59)53(3)48(37)62/h5-8,10-13,15-18,37H,9,14,19-28H2,1-4H3,(H,64,65)
• InChIKey: DVIMARBXWGCRNR-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 176.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.44
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
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-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The IUPAC name of 6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 166152192) is 6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

What is the SMILES notation for 6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The canonical SMILES for 6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCN(C(=O)COc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)c12.

What is the InChIKey of 6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The InChIKey is DVIMARBXWGCRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50ClN7O9/c1-29-42(30(2)54(4)52-29)44-36(51)18-17-34-33(14-9-27-66-38-15-7-11-31-10-5-6-12-32(31)38)46(50(64)65)57(45(34)44)26-23-55-21-24-56(25-22-55)41(60)28-67-39-16-8-13-35-43(39)49(63)58(47(35)61)37-19-20-40(59)53(3)48(37)62/h5-8,10-13,15-18,37H,9,14,19-28H2,1-4H3,(H,64,65).

What are the key properties of 6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid has a molecular weight of 928.44 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 166152192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).