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

C27H31F3N4O3S — CID 130337870

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

2-[3-(3-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337870) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-[3-(3-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(3-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130337870
• Molecular Formula: C27H31F3N4O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2-[3-(3-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)ccc1S(C)(=O)=O
• InChI: InChI=1S/C27H31F3N4O3S/c1-33-14-11-19(12-15-33)32-23-7-4-8-24-22(23)17-21(34(24)18-27(28,29)30)6-5-13-31-20-9-10-26(38(3,35)36)25(16-20)37-2/h4,7-10,16-17,19,31-32H,11-15,18H2,1-3H3
• InChIKey: SAURYDSLTYJARS-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• 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	4.59
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 2-[3-(3-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(3-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337870) is 2-[3-(3-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

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

The canonical SMILES for 2-[3-(3-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)ccc1S(C)(=O)=O.

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

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

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

2-[3-(3-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 548.63 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).