5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide

C36H34ClN5O7 — CID 176877489

About 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide

5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide (PubChem CID 176877489) has the molecular formula C36H34ClN5O7 and a molecular weight of 684.15 g/mol. Its IUPAC name is 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide
• PubChem CID: 176877489
• Molecular Formula: C36H34ClN5O7
• Molecular Weight: 684.15 g/mol
• Exact Mass: 683.21
• IUPAC Name: 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide
• SMILES: O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
• InChI: InChI=1S/C36H34ClN5O7/c37-22-13-14-25-24(19-22)30(21-9-4-3-5-10-21)32(40-25)34(46)39-18-7-2-1-6-17-38-29(44)20-49-27-12-8-11-23-31(27)36(48)42(35(23)47)26-15-16-28(43)41-33(26)45/h3-5,8-14,19,26,40H,1-2,6-7,15-18,20H2,(H,38,44)(H,39,46)(H,41,43,45)
• InChIKey: ZMFASYHIQDHONG-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 166.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.15
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide (CID 176877489) is 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide is O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1.

What is the InChIKey of 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide?

The InChIKey is ZMFASYHIQDHONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN5O7/c37-22-13-14-25-24(19-22)30(21-9-4-3-5-10-21)32(40-25)34(46)39-18-7-2-1-6-17-38-29(44)20-49-27-12-8-11-23-31(27)36(48)42(35(23)47)26-15-16-28(43)41-33(26)45/h3-5,8-14,19,26,40H,1-2,6-7,15-18,20H2,(H,38,44)(H,39,46)(H,41,43,45).

What are the key properties of 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide?

5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide has a molecular weight of 684.15 g/mol, XLogP of 4.37, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide is sourced from PubChem (CID 176877489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).