1-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate

C32H39F3N4O3S — CID 156712682

About 1-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate

1-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate (PubChem CID 156712682) has the molecular formula C32H39F3N4O3S and a molecular weight of 616.75 g/mol. Its IUPAC name is 1-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate.

Molecular Properties

• Compound Name: 1-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate
• PubChem CID: 156712682
• Molecular Formula: C32H39F3N4O3S
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.27
• IUPAC Name: 1-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate
• SMILES: CCC(=O)OC(C)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SC)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C32H39F3N4O3S/c1-5-31(40)42-22(2)20-38-16-13-23(14-17-38)37-27-9-6-10-29-26(27)18-24(39(29)21-32(33,34)35)8-7-15-36-28-12-11-25(43-4)19-30(28)41-3/h6,9-12,18-19,22-23,36-37H,5,13-17,20-21H2,1-4H3
• InChIKey: IJBLECLNGBLXDA-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 67.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
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-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate?

The IUPAC name of 1-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate (CID 156712682) is 1-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate.

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

The canonical SMILES for 1-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate is CCC(=O)OC(C)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SC)cc2OC)n3CC(F)(F)F)CC1.

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

The InChIKey is IJBLECLNGBLXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O3S/c1-5-31(40)42-22(2)20-38-16-13-23(14-17-38)37-27-9-6-10-29-26(27)18-24(39(29)21-32(33,34)35)8-7-15-36-28-12-11-25(43-4)19-30(28)41-3/h6,9-12,18-19,22-23,36-37H,5,13-17,20-21H2,1-4H3.

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

1-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate has a molecular weight of 616.75 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl propanoate is sourced from PubChem (CID 156712682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).