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

C32H38F4N4O4S — CID 130338378

About 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-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-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338378) has the molecular formula C32H38F4N4O4S and a molecular weight of 650.74 g/mol. Its IUPAC name is 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-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-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130338378
• Molecular Formula: C32H38F4N4O4S
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.25
• IUPAC Name: 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C5CCOCC5)CC4)cccc3n2CC(F)(F)F)c(OCCF)c1
• InChI: InChI=1S/C32H38F4N4O4S/c1-45(41,42)26-7-8-29(31(21-26)44-19-13-33)37-14-3-4-25-20-27-28(5-2-6-30(27)40(25)22-32(34,35)36)38-23-9-15-39(16-10-23)24-11-17-43-18-12-24/h2,5-8,20-21,23-24,37-38H,9-19,22H2,1H3
• InChIKey: NCFZLJDVNKTFSH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	5.47
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-(oxan-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-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338378) is 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-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-(oxan-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-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C5CCOCC5)CC4)cccc3n2CC(F)(F)F)c(OCCF)c1.

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

The InChIKey is NCFZLJDVNKTFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F4N4O4S/c1-45(41,42)26-7-8-29(31(21-26)44-19-13-33)37-14-3-4-25-20-27-28(5-2-6-30(27)40(25)22-32(34,35)36)38-23-9-15-39(16-10-23)24-11-17-43-18-12-24/h2,5-8,20-21,23-24,37-38H,9-19,22H2,1H3.

What are the key properties of 2-[3-[2-(2-fluoroethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-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-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 650.74 g/mol, XLogP of 5.47, 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-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).