tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate

C55H70ClN7O10 — CID 167248223

About tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate

tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate (PubChem CID 167248223) has the molecular formula C55H70ClN7O10 and a molecular weight of 1024.66 g/mol. Its IUPAC name is tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate
• PubChem CID: 167248223
• Molecular Formula: C55H70ClN7O10
• Molecular Weight: 1024.66 g/mol
• Exact Mass: 1023.49
• IUPAC Name: tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate
• SMILES: Cc1cc(OCCCc2c(C(=O)OC(C)(C)C)n(CCN3CCOCC3)c3c(-c4c(C)nn(CCCOCCOCCNc5cccc6c5C(O)N(C5CCC(=O)NC5=O)C6=O)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C55H70ClN7O10/c1-34-32-38(33-35(2)48(34)56)72-26-10-15-40-39-12-8-13-41(49(39)61(22-21-60-23-28-71-29-24-60)50(40)54(68)73-55(5,6)7)46-36(3)59-62(37(46)4)20-11-25-69-30-31-70-27-19-57-43-16-9-14-42-47(43)53(67)63(52(42)66)44-17-18-45(64)58-51(44)65/h8-9,12-14,16,32-33,44,53,57,67H,10-11,15,17-31H2,1-7H3,(H,58,64,65)
• InChIKey: UABKLCAJQIEMPX-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 187.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.66
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate?

The IUPAC name of tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate (CID 167248223) is tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate?

The canonical SMILES for tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate is Cc1cc(OCCCc2c(C(=O)OC(C)(C)C)n(CCN3CCOCC3)c3c(-c4c(C)nn(CCCOCCOCCNc5cccc6c5C(O)N(C5CCC(=O)NC5=O)C6=O)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate?

The InChIKey is UABKLCAJQIEMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70ClN7O10/c1-34-32-38(33-35(2)48(34)56)72-26-10-15-40-39-12-8-13-41(49(39)61(22-21-60-23-28-71-29-24-60)50(40)54(68)73-55(5,6)7)46-36(3)59-62(37(46)4)20-11-25-69-30-31-70-27-19-57-43-16-9-14-42-47(43)53(67)63(52(42)66)44-17-18-45(64)58-51(44)65/h8-9,12-14,16,32-33,44,53,57,67H,10-11,15,17-31H2,1-7H3,(H,58,64,65).

What are the key properties of tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate?

tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate has a molecular weight of 1024.66 g/mol, XLogP of 7.48, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylate is sourced from PubChem (CID 167248223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).