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

C33H41F4N5O3S — CID 130338026

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

2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338026) has the molecular formula C33H41F4N5O3S and a molecular weight of 663.78 g/mol. Its IUPAC name is 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(1-methylpiperidin-4-yl)piperidin-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-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130338026
• Molecular Formula: C33H41F4N5O3S
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.29
• IUPAC Name: 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CN1CCC(N2CCC(Nc3cccc4c3cc(C#CCNc3ccc(S(C)(=O)=O)cc3OCCF)n4CC(F)(F)F)CC2)CC1
• InChI: InChI=1S/C33H41F4N5O3S/c1-40-16-12-25(13-17-40)41-18-10-24(11-19-41)39-29-6-3-7-31-28(29)21-26(42(31)23-33(35,36)37)5-4-15-38-30-9-8-27(46(2,43)44)22-32(30)45-20-14-34/h3,6-9,21-22,24-25,38-39H,10-20,23H2,1-2H3
• InChIKey: XSQSCJZXOZFNST-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	5.39
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-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(1-methylpiperidin-4-yl)piperidin-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-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338026) is 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(1-methylpiperidin-4-yl)piperidin-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-(1-methylpiperidin-4-yl)piperidin-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-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CN1CCC(N2CCC(Nc3cccc4c3cc(C#CCNc3ccc(S(C)(=O)=O)cc3OCCF)n4CC(F)(F)F)CC2)CC1.

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

The InChIKey is XSQSCJZXOZFNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F4N5O3S/c1-40-16-12-25(13-17-40)41-18-10-24(11-19-41)39-29-6-3-7-31-28(29)21-26(42(31)23-33(35,36)37)5-4-15-38-30-9-8-27(46(2,43)44)22-32(30)45-20-14-34/h3,6-9,21-22,24-25,38-39H,10-20,23H2,1-2H3.

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

2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 663.78 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).