3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol

C30H36F4N4O5S — CID 130337825

About 3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol

3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol (PubChem CID 130337825) has the molecular formula C30H36F4N4O5S and a molecular weight of 640.70 g/mol. Its IUPAC name is 3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
• PubChem CID: 130337825
• Molecular Formula: C30H36F4N4O5S
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.23
• IUPAC Name: 3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
• SMILES: CS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(O)CO)CC4)cccc3n2CC(F)(F)F)c(OCCF)c1
• InChI: InChI=1S/C30H36F4N4O5S/c1-44(41,42)24-7-8-27(29(17-24)43-15-11-31)35-12-3-4-22-16-25-26(5-2-6-28(25)38(22)20-30(32,33)34)36-21-9-13-37(14-10-21)18-23(40)19-39/h2,5-8,16-17,21,23,35-36,39-40H,9-15,18-20H2,1H3
• InChIKey: BNPPNNGULMZAJI-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 116.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

The IUPAC name of 3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol (CID 130337825) is 3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol.

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

The canonical SMILES for 3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol is CS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(O)CO)CC4)cccc3n2CC(F)(F)F)c(OCCF)c1.

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

The InChIKey is BNPPNNGULMZAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N4O5S/c1-44(41,42)24-7-8-27(29(17-24)43-15-11-31)35-12-3-4-22-16-25-26(5-2-6-28(25)38(22)20-30(32,33)34)36-21-9-13-37(14-10-21)18-23(40)19-39/h2,5-8,16-17,21,23,35-36,39-40H,9-15,18-20H2,1H3.

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

3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol has a molecular weight of 640.70 g/mol, XLogP of 3.65, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 130337825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).