2-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide

C30H35F3N4O5S — CID 167676117

About 2-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide

2-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide (PubChem CID 167676117) has the molecular formula C30H35F3N4O5S and a molecular weight of 620.69 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide
• PubChem CID: 167676117
• Molecular Formula: C30H35F3N4O5S
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.23
• IUPAC Name: 2-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC(=O)CC3CCN(CCO)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C30H35F3N4O5S/c1-42-28-19-23(43(2,40)41)8-9-26(28)34-12-4-5-22-18-24-25(6-3-7-27(24)37(22)20-30(31,32)33)35-29(39)17-21-10-13-36(14-11-21)15-16-38/h3,6-9,18-19,21,34,38H,10-17,20H2,1-2H3,(H,35,39)
• InChIKey: UVIMVXIQTOXHBT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
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-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide?

The IUPAC name of 2-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide (CID 167676117) is 2-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide.

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

The canonical SMILES for 2-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC(=O)CC3CCN(CCO)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is UVIMVXIQTOXHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O5S/c1-42-28-19-23(43(2,40)41)8-9-26(28)34-12-4-5-22-18-24-25(6-3-7-27(24)37(22)20-30(31,32)33)35-29(39)17-21-10-13-36(14-11-21)15-16-38/h3,6-9,18-19,21,34,38H,10-17,20H2,1-2H3,(H,35,39).

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

2-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide has a molecular weight of 620.69 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]acetamide is sourced from PubChem (CID 167676117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).