1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol

C32H41F3N4O5S — CID 169283926

About 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol

1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol (PubChem CID 169283926) has the molecular formula C32H41F3N4O5S and a molecular weight of 650.76 g/mol. Its IUPAC name is 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol
• PubChem CID: 169283926
• Molecular Formula: C32H41F3N4O5S
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.27
• IUPAC Name: 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol
• SMILES: CCCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)COC)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C32H41F3N4O5S/c1-4-17-44-31-19-26(45(3,41)42)10-11-29(31)36-14-6-7-24-18-27-28(8-5-9-30(27)39(24)22-32(33,34)35)37-23-12-15-38(16-13-23)20-25(40)21-43-2/h5,8-11,18-19,23,25,36-37,40H,4,12-17,20-22H2,1-3H3
• InChIKey: FTLGPTCEGOACIW-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 105.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
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 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol?

The IUPAC name of 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol (CID 169283926) is 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol.

What is the SMILES notation for 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol?

The canonical SMILES for 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol is CCCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)COC)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol?

The InChIKey is FTLGPTCEGOACIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N4O5S/c1-4-17-44-31-19-26(45(3,41)42)10-11-29(31)36-14-6-7-24-18-27-28(8-5-9-30(27)39(24)22-32(33,34)35)37-23-12-15-38(16-13-23)20-25(40)21-43-2/h5,8-11,18-19,23,25,36-37,40H,4,12-17,20-22H2,1-3H3.

What are the key properties of 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol?

1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol has a molecular weight of 650.76 g/mol, XLogP of 4.74, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 169283926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).