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

C27H31F3N4O3S — CID 130338029

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

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338029) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130338029
• Molecular Formula: C27H31F3N4O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNC(C)C3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C27H31F3N4O3S/c1-18-14-19(11-13-31-18)33-23-7-4-8-25-22(23)15-20(34(25)17-27(28,29)30)6-5-12-32-24-10-9-21(38(3,35)36)16-26(24)37-2/h4,7-10,15-16,18-19,31-33H,11-14,17H2,1-3H3
• InChIKey: IUVIVBUMWKCYBS-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 84.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
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 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338029) is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

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

The canonical SMILES for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNC(C)C3)cccc2n1CC(F)(F)F.

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

The InChIKey is IUVIVBUMWKCYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-18-14-19(11-13-31-18)33-23-7-4-8-25-22(23)15-20(34(25)17-27(28,29)30)6-5-12-32-24-10-9-21(38(3,35)36)16-26(24)37-2/h4,7-10,15-16,18-19,31-33H,11-14,17H2,1-3H3.

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

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 548.63 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).