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

C27H31F3N4O2S — CID 130337922

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

2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337922) has the molecular formula C27H31F3N4O2S and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130337922
• Molecular Formula: C27H31F3N4O2S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.21
• IUPAC Name: 2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: Cc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C27H31F3N4O2S/c1-19-16-22(37(3,35)36)9-10-24(19)31-13-5-6-21-17-23-25(32-20-11-14-33(2)15-12-20)7-4-8-26(23)34(21)18-27(28,29)30/h4,7-10,16-17,20,31-32H,11-15,18H2,1-3H3
• InChIKey: DPBLBPMXCIIATG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337922) is 2-[3-(2-methyl-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-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is Cc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is DPBLBPMXCIIATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2S/c1-19-16-22(37(3,35)36)9-10-24(19)31-13-5-6-21-17-23-25(32-20-11-14-33(2)15-12-20)7-4-8-26(23)34(21)18-27(28,29)30/h4,7-10,16-17,20,31-32H,11-15,18H2,1-3H3.

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

2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 532.63 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).