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

C33H41F3N4O4S — CID 165372854

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

2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 165372854) has the molecular formula C33H41F3N4O4S and a molecular weight of 646.78 g/mol. Its IUPAC name is 2-[3-(4-methylsulfonyl-2-propoxyanilino)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-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 165372854
• Molecular Formula: C33H41F3N4O4S
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.28
• IUPAC Name: 2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CCCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C33H41F3N4O4S/c1-3-18-44-32-22-27(45(2,41)42)9-10-30(32)37-15-5-6-26-21-28-29(7-4-8-31(28)40(26)23-33(34,35)36)38-24-11-16-39(17-12-24)25-13-19-43-20-14-25/h4,7-10,21-22,24-25,37-38H,3,11-20,23H2,1-2H3
• InChIKey: WQZZBRJTQJINRC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	5.91
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-methylsulfonyl-2-propoxyanilino)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-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 165372854) is 2-[3-(4-methylsulfonyl-2-propoxyanilino)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-methylsulfonyl-2-propoxyanilino)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-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CCCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is WQZZBRJTQJINRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N4O4S/c1-3-18-44-32-22-27(45(2,41)42)9-10-30(32)37-15-5-6-26-21-28-29(7-4-8-31(28)40(26)23-33(34,35)36)38-24-11-16-39(17-12-24)25-13-19-43-20-14-25/h4,7-10,21-22,24-25,37-38H,3,11-20,23H2,1-2H3.

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

2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 646.78 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 165372854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).