4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide

C40H40ClF3N6O6S — CID 131976201

About 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide (PubChem CID 131976201) has the molecular formula C40H40ClF3N6O6S and a molecular weight of 825.31 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 131976201
• Molecular Formula: C40H40ClF3N6O6S
• Molecular Weight: 825.31 g/mol
• Exact Mass: 824.24
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(NCC(F)(F)F)c([N+](=O)[O-])c3)c(Oc3cccc4[nH]ccc34)c2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C40H40ClF3N6O6S/c1-39(2)16-14-26(32(22-39)25-6-8-27(41)9-7-25)23-45-18-19-46-28-10-12-31(37(20-28)56-36-5-3-4-33-30(36)15-17-47-33)38(51)49-57(54,55)29-11-13-34(35(21-29)50(52)53)48-24-40(42,43)44/h3-13,15,17,20-21,45-48H,14,16,18-19,22-24H2,1-2H3,(H,49,51)
• InChIKey: MOTGCXJVHQQVNG-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 167.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.31
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide (CID 131976201) is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide is CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(NCC(F)(F)F)c([N+](=O)[O-])c3)c(Oc3cccc4[nH]ccc34)c2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide?

The InChIKey is MOTGCXJVHQQVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClF3N6O6S/c1-39(2)16-14-26(32(22-39)25-6-8-27(41)9-7-25)23-45-18-19-46-28-10-12-31(37(20-28)56-36-5-3-4-33-30(36)15-17-47-33)38(51)49-57(54,55)29-11-13-34(35(21-29)50(52)53)48-24-40(42,43)44/h3-13,15,17,20-21,45-48H,14,16,18-19,22-24H2,1-2H3,(H,49,51).

What are the key properties of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide?

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide has a molecular weight of 825.31 g/mol, XLogP of 9.28, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 131976201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).