2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C28H32F4N4O4S2 — CID 130337861

About 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337861) has the molecular formula C28H32F4N4O4S2 and a molecular weight of 628.71 g/mol. Its IUPAC name is 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130337861
• Molecular Formula: C28H32F4N4O4S2
• Molecular Weight: 628.71 g/mol
• Exact Mass: 628.18
• IUPAC Name: 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CS(=O)(=O)CCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2F)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C28H32F4N4O4S2/c1-41(37,38)16-15-35-13-10-20(11-14-35)34-25-6-3-7-27-23(25)17-21(36(27)19-28(30,31)32)5-4-12-33-26-9-8-22(18-24(26)29)42(2,39)40/h3,6-9,17-18,20,33-34H,10-16,19H2,1-2H3
• InChIKey: OOJNCXLLRZLZIS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	4.13
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 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337861) is 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CS(=O)(=O)CCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2F)n3CC(F)(F)F)CC1.

What is the InChIKey of 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is OOJNCXLLRZLZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N4O4S2/c1-41(37,38)16-15-35-13-10-20(11-14-35)34-25-6-3-7-27-23(25)17-21(36(27)19-28(30,31)32)5-4-12-33-26-9-8-22(18-24(26)29)42(2,39)40/h3,6-9,17-18,20,33-34H,10-16,19H2,1-2H3.

What are the key properties of 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 628.71 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).