4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

C31H38F3N7O3S — CID 130337835

About 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (PubChem CID 130337835) has the molecular formula C31H38F3N7O3S and a molecular weight of 645.75 g/mol. Its IUPAC name is 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• PubChem CID: 130337835
• Molecular Formula: C31H38F3N7O3S
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.27
• IUPAC Name: 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• SMILES: CN1CCN(C(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(S(N)(=O)=O)cc3)n4CC(F)(F)F)CC2)CC1
• InChI: InChI=1S/C31H38F3N7O3S/c1-38-16-18-40(19-17-38)30(42)21-39-14-11-24(12-15-39)37-28-5-2-6-29-27(28)20-25(41(29)22-31(32,33)34)4-3-13-36-23-7-9-26(10-8-23)45(35,43)44/h2,5-10,20,24,36-37H,11-19,21-22H2,1H3,(H2,35,43,44)
• InChIKey: UAXMELYGVRBPQQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 115.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The IUPAC name of 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (CID 130337835) is 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

What is the SMILES notation for 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The canonical SMILES for 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is CN1CCN(C(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(S(N)(=O)=O)cc3)n4CC(F)(F)F)CC2)CC1.

What is the InChIKey of 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The InChIKey is UAXMELYGVRBPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O3S/c1-38-16-18-40(19-17-38)30(42)21-39-14-11-24(12-15-39)37-28-5-2-6-29-27(28)20-25(41(29)22-31(32,33)34)4-3-13-36-23-7-9-26(10-8-23)45(35,43)44/h2,5-10,20,24,36-37H,11-19,21-22H2,1H3,(H2,35,43,44).

What are the key properties of 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide has a molecular weight of 645.75 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is sourced from PubChem (CID 130337835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).