3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

C33H41F3N6O4S — CID 170250767

About 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (PubChem CID 170250767) has the molecular formula C33H41F3N6O4S and a molecular weight of 674.79 g/mol. Its IUPAC name is 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• PubChem CID: 170250767
• Molecular Formula: C33H41F3N6O4S
• Molecular Weight: 674.79 g/mol
• Exact Mass: 674.29
• IUPAC Name: 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• SMILES: CCC1(N(C)CCOC)CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2OCC#N)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C33H41F3N6O4S/c1-4-32(41(2)18-20-45-3)14-12-24(13-15-32)40-28-8-5-9-30-27(28)21-25(42(30)23-33(34,35)36)7-6-17-39-29-11-10-26(47(38,43)44)22-31(29)46-19-16-37/h5,8-11,21-22,24,39-40H,4,12-15,17-20,23H2,1-3H3,(H2,38,43,44)
• InChIKey: KNMXIPLRWDIWFX-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 134.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
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 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The IUPAC name of 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (CID 170250767) is 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

What is the SMILES notation for 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The canonical SMILES for 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is CCC1(N(C)CCOC)CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2OCC#N)n3CC(F)(F)F)CC1.

What is the InChIKey of 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The InChIKey is KNMXIPLRWDIWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O4S/c1-4-32(41(2)18-20-45-3)14-12-24(13-15-32)40-28-8-5-9-30-27(28)21-25(42(30)23-33(34,35)36)7-6-17-39-29-11-10-26(47(38,43)44)22-31(29)46-19-16-37/h5,8-11,21-22,24,39-40H,4,12-15,17-20,23H2,1-3H3,(H2,38,43,44).

What are the key properties of 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide has a molecular weight of 674.79 g/mol, XLogP of 5.30, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is sourced from PubChem (CID 170250767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).