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

C31H37F3N4O4S — CID 130338193

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

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338193) has the molecular formula C31H37F3N4O4S and a molecular weight of 618.72 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130338193
• Molecular Formula: C31H37F3N4O4S
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.25
• IUPAC Name: 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H37F3N4O4S/c1-41-30-20-25(43(2,39)40)8-9-28(30)35-14-4-5-24-19-26-27(6-3-7-29(26)38(24)21-31(32,33)34)36-22-10-15-37(16-11-22)23-12-17-42-18-13-23/h3,6-9,19-20,22-23,35-36H,10-18,21H2,1-2H3
• InChIKey: GRNPUBUYGCDSBA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
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-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338193) is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-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-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is GRNPUBUYGCDSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O4S/c1-41-30-20-25(43(2,39)40)8-9-28(30)35-14-4-5-24-19-26-27(6-3-7-29(26)38(24)21-31(32,33)34)36-22-10-15-37(16-11-22)23-12-17-42-18-13-23/h3,6-9,19-20,22-23,35-36H,10-18,21H2,1-2H3.

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

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 618.72 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).