2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol

C28H33F3N4O4S — CID 130337873

About 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol

2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol (PubChem CID 130337873) has the molecular formula C28H33F3N4O4S and a molecular weight of 578.66 g/mol. Its IUPAC name is 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol
• PubChem CID: 130337873
• Molecular Formula: C28H33F3N4O4S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.22
• IUPAC Name: 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CCO)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C28H33F3N4O4S/c1-39-27-18-22(40(2,37)38)8-9-25(27)32-12-4-5-21-17-23-24(33-20-10-13-34(14-11-20)15-16-36)6-3-7-26(23)35(21)19-28(29,30)31/h3,6-9,17-18,20,32-33,36H,10-16,19H2,1-2H3
• InChIKey: ZWXGDKUZSQNAPF-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 95.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	3.95
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 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol?

The IUPAC name of 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol (CID 130337873) is 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol.

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

The canonical SMILES for 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CCO)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol?

The InChIKey is ZWXGDKUZSQNAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4S/c1-39-27-18-22(40(2,37)38)8-9-25(27)32-12-4-5-21-17-23-24(33-20-10-13-34(14-11-20)15-16-36)6-3-7-26(23)35(21)19-28(29,30)31/h3,6-9,17-18,20,32-33,36H,10-16,19H2,1-2H3.

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

2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol has a molecular weight of 578.66 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol is sourced from PubChem (CID 130337873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).