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

C28H34F3N5O2S — CID 156712435

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

S-[3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]thiohydroxylamine (PubChem CID 156712435) has the molecular formula C28H34F3N5O2S and a molecular weight of 561.67 g/mol. Its IUPAC name is S-[3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]thiohydroxylamine.

Molecular Properties

• Compound Name: S-[3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]thiohydroxylamine
• PubChem CID: 156712435
• Molecular Formula: C28H34F3N5O2S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.24
• IUPAC Name: S-[3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]thiohydroxylamine
• SMILES: COCCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SN)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C28H34F3N5O2S/c1-37-16-15-35-13-10-20(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(39-32)18-27(25)38-2/h3,6-9,17-18,20,33-34H,10-16,19,32H2,1-2H3
• InChIKey: FZMLSRHQDJGREU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]thiohydroxylamine?

The IUPAC name of S-[3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]thiohydroxylamine (CID 156712435) is S-[3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]thiohydroxylamine.

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

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

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

The InChIKey is FZMLSRHQDJGREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2S/c1-37-16-15-35-13-10-20(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(39-32)18-27(25)38-2/h3,6-9,17-18,20,33-34H,10-16,19,32H2,1-2H3.

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

S-[3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]thiohydroxylamine has a molecular weight of 561.67 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]thiohydroxylamine is sourced from PubChem (CID 156712435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).