2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C33H41F3N6O4S — CID 130338306

About 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 130338306) has the molecular formula C33H41F3N6O4S and a molecular weight of 674.79 g/mol. Its IUPAC name is 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 130338306
• Molecular Formula: C33H41F3N6O4S
• Molecular Weight: 674.79 g/mol
• Exact Mass: 674.29
• IUPAC Name: 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(=O)N4CCN(C)CC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C33H41F3N6O4S/c1-39-16-18-41(19-17-39)32(43)22-40-14-11-24(12-15-40)38-28-7-4-8-30-27(28)20-25(42(30)23-33(34,35)36)6-5-13-37-29-10-9-26(47(3,44)45)21-31(29)46-2/h4,7-10,20-21,24,37-38H,11-19,22-23H2,1-3H3
• InChIKey: NJWFFYWNNSNFKK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 130338306) is 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

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

The canonical SMILES for 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(=O)N4CCN(C)CC4)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is NJWFFYWNNSNFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O4S/c1-39-16-18-41(19-17-39)32(43)22-40-14-11-24(12-15-40)38-28-7-4-8-30-27(28)20-25(42(30)23-33(34,35)36)6-5-13-37-29-10-9-26(47(3,44)45)21-31(29)46-2/h4,7-10,20-21,24,37-38H,11-19,22-23H2,1-3H3.

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

2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 674.79 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 130338306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).