4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H45ClN8O5S — CID 142284196

About 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 142284196) has the molecular formula C44H45ClN8O5S and a molecular weight of 833.42 g/mol. Its IUPAC name is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 142284196
• Molecular Formula: C44H45ClN8O5S
• Molecular Weight: 833.42 g/mol
• Exact Mass: 832.29
• IUPAC Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1nc2c([N+](=O)[O-])cc(S(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC6(CCC6)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[nH]1
• InChI: InChI=1S/C44H45ClN8O5S/c1-27(2)41-48-37-22-34(23-38(53(55)56)40(37)49-41)59(57)50-43(54)35-9-8-32(21-39(35)58-33-20-29-11-15-46-42(29)47-25-33)52-18-16-51(17-19-52)26-30-10-14-44(12-3-13-44)24-36(30)28-4-6-31(45)7-5-28/h4-9,11,15,20-23,25,27H,3,10,12-14,16-19,24,26H2,1-2H3,(H,46,47)(H,48,49)(H,50,54)
• InChIKey: WUJFFBDROPCFKE-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 162.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.42
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 142284196) is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1nc2c([N+](=O)[O-])cc(S(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC6(CCC6)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[nH]1.

What is the InChIKey of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is WUJFFBDROPCFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN8O5S/c1-27(2)41-48-37-22-34(23-38(53(55)56)40(37)49-41)59(57)50-43(54)35-9-8-32(21-39(35)58-33-20-29-11-15-46-42(29)47-25-33)52-18-16-51(17-19-52)26-30-10-14-44(12-3-13-44)24-36(30)28-4-6-31(45)7-5-28/h4-9,11,15,20-23,25,27H,3,10,12-14,16-19,24,26H2,1-2H3,(H,46,47)(H,48,49)(H,50,54).

What are the key properties of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 833.42 g/mol, XLogP of 9.30, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[(7-nitro-2-propan-2-yl-3H-benzimidazol-5-yl)sulfinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 142284196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).