3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

C46H51ClN8O10S — CID 175590161

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 175590161) has the molecular formula C46H51ClN8O10S and a molecular weight of 943.48 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
• PubChem CID: 175590161
• Molecular Formula: C46H51ClN8O10S
• Molecular Weight: 943.48 g/mol
• Exact Mass: 942.31
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C46H51ClN8O10S/c1-25-23-29(24-26(2)40(25)47)65-19-8-12-31-30-9-6-10-32(38-27(3)52-54(5)28(38)4)41(30)51-42(31)44(59)53-66(62,63)22-18-49-36(56)16-20-64-21-17-48-34-13-7-11-33-39(34)46(61)55(45(33)60)35-14-15-37(57)50-43(35)58/h6-7,9-11,13,23-24,35,48,51H,8,12,14-22H2,1-5H3,(H,49,56)(H,53,59)(H,50,57,58)
• InChIKey: ZMYCCMGJCUSPLO-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 239.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.48
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 175590161) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The InChIKey is ZMYCCMGJCUSPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClN8O10S/c1-25-23-29(24-26(2)40(25)47)65-19-8-12-31-30-9-6-10-32(38-27(3)52-54(5)28(38)4)41(30)51-42(31)44(59)53-66(62,63)22-18-49-36(56)16-20-64-21-17-48-34-13-7-11-33-39(34)46(61)55(45(33)60)35-14-15-37(57)50-43(35)58/h6-7,9-11,13,23-24,35,48,51H,8,12,14-22H2,1-5H3,(H,49,56)(H,53,59)(H,50,57,58).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 943.48 g/mol, XLogP of 4.56, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 175590161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).