tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C48H55ClN6O8 — CID 166155147

About tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166155147) has the molecular formula C48H55ClN6O8 and a molecular weight of 879.45 g/mol. Its IUPAC name is tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 166155147
• Molecular Formula: C48H55ClN6O8
• Molecular Weight: 879.45 g/mol
• Exact Mass: 878.38
• IUPAC Name: tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• SMILES: Cc1cc(OCCCc2c(C(=O)OC(C)(C)C)n(CCCOCCc3cc(N)c4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C48H55ClN6O8/c1-26-22-31(23-27(2)41(26)49)62-20-10-14-33-32-12-9-13-34(39-28(3)52-53(8)29(39)4)42(32)54(43(33)47(60)63-48(5,6)7)18-11-19-61-21-17-30-24-35-40(36(50)25-30)46(59)55(45(35)58)37-15-16-38(56)51-44(37)57/h9,12-13,22-25,37H,10-11,14-21,50H2,1-8H3,(H,51,56,57)
• InChIKey: XTDKOTAYKZIBHP-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 177.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.45
LogP ≤ 5	7.53
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166155147) is tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The canonical SMILES for tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is Cc1cc(OCCCc2c(C(=O)OC(C)(C)C)n(CCCOCCc3cc(N)c4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is XTDKOTAYKZIBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55ClN6O8/c1-26-22-31(23-27(2)41(26)49)62-20-10-14-33-32-12-9-13-34(39-28(3)52-53(8)29(39)4)42(32)54(43(33)47(60)63-48(5,6)7)18-11-19-61-21-17-30-24-35-40(36(50)25-30)46(59)55(45(35)58)37-15-16-38(56)51-44(37)57/h9,12-13,22-25,37H,10-11,14-21,50H2,1-8H3,(H,51,56,57).

What are the key properties of tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 879.45 g/mol, XLogP of 7.53, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[3-[2-[7-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethoxy]propyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166155147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).