1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol

C35H39F3N4O5S — CID 156712163

About 1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol

1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol (PubChem CID 156712163) has the molecular formula C35H39F3N4O5S and a molecular weight of 684.78 g/mol. Its IUPAC name is 1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
• PubChem CID: 156712163
• Molecular Formula: C35H39F3N4O5S
• Molecular Weight: 684.78 g/mol
• Exact Mass: 684.26
• IUPAC Name: 1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
• SMILES: COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(=O)(=O)c4ccccc4)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C35H39F3N4O5S/c1-46-23-27(43)22-41-18-15-25(16-19-41)40-31-11-6-12-33-30(31)20-26(42(33)24-35(36,37)38)8-7-17-39-32-14-13-29(21-34(32)47-2)48(44,45)28-9-4-3-5-10-28/h3-6,9-14,20-21,25,27,39-40,43H,15-19,22-24H2,1-2H3
• InChIKey: WYJQGHMMYXSQBV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 105.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	5.39
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-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

The IUPAC name of 1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol (CID 156712163) is 1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol.

What is the SMILES notation for 1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

The canonical SMILES for 1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol is COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(=O)(=O)c4ccccc4)cc2OC)n3CC(F)(F)F)CC1.

What is the InChIKey of 1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

The InChIKey is WYJQGHMMYXSQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N4O5S/c1-46-23-27(43)22-41-18-15-25(16-19-41)40-31-11-6-12-33-30(31)20-26(42(33)24-35(36,37)38)8-7-17-39-32-14-13-29(21-34(32)47-2)48(44,45)28-9-4-3-5-10-28/h3-6,9-14,20-21,25,27,39-40,43H,15-19,22-24H2,1-2H3.

What are the key properties of 1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol has a molecular weight of 684.78 g/mol, XLogP of 5.39, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[3-[4-(benzenesulfonyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 156712163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).