N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine

C28H33F3N4O3S — CID 177246933

About N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine

N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine (PubChem CID 177246933) has the molecular formula C28H33F3N4O3S and a molecular weight of 562.66 g/mol. Its IUPAC name is N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine
• PubChem CID: 177246933
• Molecular Formula: C28H33F3N4O3S
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2cc(CNC3CCN(C)CC3)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C28H33F3N4O3S/c1-34-13-10-22(11-14-34)33-18-20-6-9-26-21(15-20)16-23(35(26)19-28(29,30)31)5-4-12-32-25-8-7-24(39(3,36)37)17-27(25)38-2/h6-9,15-17,22,32-33H,10-14,18-19H2,1-3H3
• InChIKey: WKUJQDFIOZRRIJ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	4.26
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 N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine?

The IUPAC name of N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine (CID 177246933) is N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine.

What is the SMILES notation for N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine?

The canonical SMILES for N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2cc(CNC3CCN(C)CC3)ccc2n1CC(F)(F)F.

What is the InChIKey of N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine?

The InChIKey is WKUJQDFIOZRRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3S/c1-34-13-10-22(11-14-34)33-18-20-6-9-26-21(15-20)16-23(35(26)19-28(29,30)31)5-4-12-32-25-8-7-24(39(3,36)37)17-27(25)38-2/h6-9,15-17,22,32-33H,10-14,18-19H2,1-3H3.

What are the key properties of N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine?

N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine has a molecular weight of 562.66 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 177246933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).