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

C29H35F3N4O5S2 — CID 130338244

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

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338244) has the molecular formula C29H35F3N4O5S2 and a molecular weight of 640.75 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)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-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130338244
• Molecular Formula: C29H35F3N4O5S2
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.20
• IUPAC Name: 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CCS(C)(=O)=O)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H35F3N4O5S2/c1-41-28-19-23(43(3,39)40)9-10-26(28)33-13-5-6-22-18-24-25(7-4-8-27(24)36(22)20-29(30,31)32)34-21-11-14-35(15-12-21)16-17-42(2,37)38/h4,7-10,18-19,21,33-34H,11-17,20H2,1-3H3
• InChIKey: PFDIPVUNGVKELN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	4.00
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-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)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-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338244) is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)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-(2-methylsulfonylethyl)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-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CCS(C)(=O)=O)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is PFDIPVUNGVKELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O5S2/c1-41-28-19-23(43(3,39)40)9-10-26(28)33-13-5-6-22-18-24-25(7-4-8-27(24)36(22)20-29(30,31)32)34-21-11-14-35(15-12-21)16-17-42(2,37)38/h4,7-10,18-19,21,33-34H,11-17,20H2,1-3H3.

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

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 640.75 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).