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

C30H40F3N5OS — CID 178034645

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

ethane;methanamine;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 178034645) has the molecular formula C30H40F3N5OS and a molecular weight of 575.75 g/mol. Its IUPAC name is ethane;methanamine;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: ethane;methanamine;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: 178034645
• Molecular Formula: C30H40F3N5OS
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.29
• IUPAC Name: ethane;methanamine;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.CC(=O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S)cc2)n3CC(F)(F)F)CC1.CN
• InChI: InChI=1S/C27H29F3N4OS.C2H6.CH5N/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;2*1-2/h2,5-10,16,21,31-32,36H,11-15,17-18H2,1H3;1-2H3;2H2,1H3
• InChIKey: LIMIZHFWZJATKA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 75.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 ethane;methanamine;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 ethane;methanamine;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 178034645) is ethane;methanamine;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 ethane;methanamine;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 ethane;methanamine;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.CC(=O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S)cc2)n3CC(F)(F)F)CC1.CN.

What is the InChIKey of ethane;methanamine;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 LIMIZHFWZJATKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4OS.C2H6.CH5N/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;2*1-2/h2,5-10,16,21,31-32,36H,11-15,17-18H2,1H3;1-2H3;2H2,1H3.

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

ethane;methanamine;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 575.75 g/mol, XLogP of 6.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanamine;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 178034645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).