2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C28H32F4N4O3S — CID 130337804

About 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337804) has the molecular formula C28H32F4N4O3S and a molecular weight of 580.65 g/mol. Its IUPAC name is 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130337804
• Molecular Formula: C28H32F4N4O3S
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.21
• IUPAC Name: 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OCCF)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C28H32F4N4O3S/c1-35-14-10-20(11-15-35)34-24-6-3-7-26-23(24)17-21(36(26)19-28(30,31)32)5-4-13-33-25-9-8-22(40(2,37)38)18-27(25)39-16-12-29/h3,6-9,17-18,20,33-34H,10-16,19H2,1-2H3
• InChIKey: RRHFDNCKTXQONB-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337804) is 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

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

The canonical SMILES for 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OCCF)n3CC(F)(F)F)CC1.

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

The InChIKey is RRHFDNCKTXQONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N4O3S/c1-35-14-10-20(11-15-35)34-24-6-3-7-26-23(24)17-21(36(26)19-28(30,31)32)5-4-13-33-25-9-8-22(40(2,37)38)18-27(25)39-16-12-29/h3,6-9,17-18,20,33-34H,10-16,19H2,1-2H3.

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

2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 580.65 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).