4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide

C47H50ClN5O6S — CID 87316394

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide (PubChem CID 87316394) has the molecular formula C47H50ClN5O6S and a molecular weight of 848.47 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide
• PubChem CID: 87316394
• Molecular Formula: C47H50ClN5O6S
• Molecular Weight: 848.47 g/mol
• Exact Mass: 847.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide
• SMILES: C#Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc3[nH]ccc23)cnc1OCC1CCOCC1
• InChI: InChI=1S/C47H50ClN5O6S/c1-4-33-26-38(29-50-46(33)58-31-32-16-24-57-25-17-32)60(55,56)51-45(54)40-13-12-37(27-44(40)59-43-7-5-6-42-39(43)15-19-49-42)53-22-20-52(21-23-53)30-35-14-18-47(2,3)28-41(35)34-8-10-36(48)11-9-34/h1,5-13,15,19,26-27,29,32,49H,14,16-18,20-25,28,30-31H2,2-3H3,(H,51,54)
• InChIKey: BJBNHPNEGVDAOF-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 126.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.47
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide (CID 87316394) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide is C#Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc3[nH]ccc23)cnc1OCC1CCOCC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide?

The InChIKey is BJBNHPNEGVDAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50ClN5O6S/c1-4-33-26-38(29-50-46(33)58-31-32-16-24-57-25-17-32)60(55,56)51-45(54)40-13-12-37(27-44(40)59-43-7-5-6-42-39(43)15-19-49-42)53-22-20-52(21-23-53)30-35-14-18-47(2,3)28-41(35)34-8-10-36(48)11-9-34/h1,5-13,15,19,26-27,29,32,49H,14,16-18,20-25,28,30-31H2,2-3H3,(H,51,54).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide has a molecular weight of 848.47 g/mol, XLogP of 8.70, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-ethynyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-indol-4-yloxy)benzamide is sourced from PubChem (CID 87316394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).