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

C28H34F3N5O4S — CID 130337821

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

3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (PubChem CID 130337821) has the molecular formula C28H34F3N5O4S and a molecular weight of 593.67 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• PubChem CID: 130337821
• Molecular Formula: C28H34F3N5O4S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.23
• IUPAC Name: 3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• SMILES: COCCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C28H34F3N5O4S/c1-39-16-15-35-13-10-20(11-14-35)34-24-6-3-7-26-23(24)17-21(36(26)19-28(29,30)31)5-4-12-33-25-9-8-22(41(32,37)38)18-27(25)40-2/h3,6-9,17-18,20,33-34H,10-16,19H2,1-2H3,(H2,32,37,38)
• InChIKey: XDTYLHPQDKXJTB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	3.85
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 3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The IUPAC name of 3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (CID 130337821) is 3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

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

The canonical SMILES for 3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is COCCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.

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

The InChIKey is XDTYLHPQDKXJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O4S/c1-39-16-15-35-13-10-20(11-14-35)34-24-6-3-7-26-23(24)17-21(36(26)19-28(29,30)31)5-4-12-33-25-9-8-22(41(32,37)38)18-27(25)40-2/h3,6-9,17-18,20,33-34H,10-16,19H2,1-2H3,(H2,32,37,38).

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

3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide has a molecular weight of 593.67 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is sourced from PubChem (CID 130337821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).