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

C32H39F3N4O4S — CID 130338057

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

2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338057) has the molecular formula C32H39F3N4O4S and a molecular weight of 632.75 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfonyl-2-methoxyanilino)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-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130338057
• Molecular Formula: C32H39F3N4O4S
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.26
• IUPAC Name: 2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C5CCOCC5)CC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C32H39F3N4O4S/c1-3-44(40,41)26-9-10-29(31(21-26)42-2)36-15-5-6-25-20-27-28(7-4-8-30(27)39(25)22-32(33,34)35)37-23-11-16-38(17-12-23)24-13-18-43-19-14-24/h4,7-10,20-21,23-24,36-37H,3,11-19,22H2,1-2H3
• InChIKey: CZJIJJSONCOVED-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	5.52
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-(4-ethylsulfonyl-2-methoxyanilino)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-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338057) is 2-[3-(4-ethylsulfonyl-2-methoxyanilino)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-(4-ethylsulfonyl-2-methoxyanilino)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-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C5CCOCC5)CC4)cccc3n2CC(F)(F)F)c(OC)c1.

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

The InChIKey is CZJIJJSONCOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O4S/c1-3-44(40,41)26-9-10-29(31(21-26)42-2)36-15-5-6-25-20-27-28(7-4-8-30(27)39(25)22-32(33,34)35)37-23-11-16-38(17-12-23)24-13-18-43-19-14-24/h4,7-10,20-21,23-24,36-37H,3,11-19,22H2,1-2H3.

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

2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 632.75 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).