1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one

C27H29F3N4OS — CID 178034646

About 1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one

1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one (PubChem CID 178034646) has the molecular formula C27H29F3N4OS and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one
• PubChem CID: 178034646
• Molecular Formula: C27H29F3N4OS
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.20
• IUPAC Name: 1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one
• SMILES: CC(=O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S)cc2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C27H29F3N4OS/c1-19(35)17-33-14-11-21(12-15-33)32-25-5-2-6-26-24(25)16-22(34(26)18-27(28,29)30)4-3-13-31-20-7-9-23(36)10-8-20/h2,5-10,16,21,31-32,36H,11-15,17-18H2,1H3
• InChIKey: OZENGVDTDNPLAG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 49.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one?

The IUPAC name of 1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one (CID 178034646) is 1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one.

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

The canonical SMILES for 1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one is CC(=O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S)cc2)n3CC(F)(F)F)CC1.

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

The InChIKey is OZENGVDTDNPLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4OS/c1-19(35)17-33-14-11-21(12-15-33)32-25-5-2-6-26-24(25)16-22(34(26)18-27(28,29)30)4-3-13-31-20-7-9-23(36)10-8-20/h2,5-10,16,21,31-32,36H,11-15,17-18H2,1H3.

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

1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one has a molecular weight of 514.62 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 178034646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).