[3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate

C36H43F3N2O8SSi — CID 89464353

About [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate

[3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate (PubChem CID 89464353) has the molecular formula C36H43F3N2O8SSi and a molecular weight of 748.89 g/mol. Its IUPAC name is [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate
• PubChem CID: 89464353
• Molecular Formula: C36H43F3N2O8SSi
• Molecular Weight: 748.89 g/mol
• Exact Mass: 748.25
• IUPAC Name: [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate
• SMILES: COc1cc2c(c(OC)c1OC)CCc1cc(OS(=O)(=O)C(F)(F)F)c(C(=O)NC(CO[Si](C)(C)C(C)(C)C)Cc3c[nH]c4ccccc34)cc1-2
• InChI: InChI=1S/C36H43F3N2O8SSi/c1-35(2,3)51(7,8)48-20-23(15-22-19-40-29-12-10-9-11-24(22)29)41-34(42)28-17-26-21(16-30(28)49-50(43,44)36(37,38)39)13-14-25-27(26)18-31(45-4)33(47-6)32(25)46-5/h9-12,16-19,23,40H,13-15,20H2,1-8H3,(H,41,42)
• InChIKey: UBHXBKYIMHEHPY-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 125.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.89
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate?

The IUPAC name of [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate (CID 89464353) is [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate is COc1cc2c(c(OC)c1OC)CCc1cc(OS(=O)(=O)C(F)(F)F)c(C(=O)NC(CO[Si](C)(C)C(C)(C)C)Cc3c[nH]c4ccccc34)cc1-2.

What is the InChIKey of [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate?

The InChIKey is UBHXBKYIMHEHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N2O8SSi/c1-35(2,3)51(7,8)48-20-23(15-22-19-40-29-12-10-9-11-24(22)29)41-34(42)28-17-26-21(16-30(28)49-50(43,44)36(37,38)39)13-14-25-27(26)18-31(45-4)33(47-6)32(25)46-5/h9-12,16-19,23,40H,13-15,20H2,1-8H3,(H,41,42).

What are the key properties of [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate?

[3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate has a molecular weight of 748.89 g/mol, XLogP of 7.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89464353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).