1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol

C30H34F6N4O3S — CID 156712587

About 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol

1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol (PubChem CID 156712587) has the molecular formula C30H34F6N4O3S and a molecular weight of 644.68 g/mol. Its IUPAC name is 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol
• PubChem CID: 156712587
• Molecular Formula: C30H34F6N4O3S
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.23
• IUPAC Name: 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol
• SMILES: COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SC)cc2OC(F)(F)F)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C30H34F6N4O3S/c1-42-18-22(41)17-39-13-10-20(11-14-39)38-25-6-3-7-27-24(25)15-21(40(27)19-29(31,32)33)5-4-12-37-26-9-8-23(44-2)16-28(26)43-30(34,35)36/h3,6-9,15-16,20,22,37-38,41H,10-14,17-19H2,1-2H3
• InChIKey: GKZKEWNZSKZZMZ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 70.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	6.17
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 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol?

The IUPAC name of 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol (CID 156712587) is 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol.

What is the SMILES notation for 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol?

The canonical SMILES for 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol is COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SC)cc2OC(F)(F)F)n3CC(F)(F)F)CC1.

What is the InChIKey of 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol?

The InChIKey is GKZKEWNZSKZZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N4O3S/c1-42-18-22(41)17-39-13-10-20(11-14-39)38-25-6-3-7-27-24(25)15-21(40(27)19-29(31,32)33)5-4-12-37-26-9-8-23(44-2)16-28(26)43-30(34,35)36/h3,6-9,15-16,20,22,37-38,41H,10-14,17-19H2,1-2H3.

What are the key properties of 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol?

1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol has a molecular weight of 644.68 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-3-[4-[[2-[3-[4-methylsulfanyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 156712587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).