[1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate

C17H18F3NO6S — CID 134906657

IUPAC[1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate
SMILESCC(=O)n1c(COC2CCCCO2)cc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H18F3NO6S/c1-11(22)21-13(10-26-16-4-2-3-7-25-16)8-12-9-14(5-6-15(12)21)27-28(23,24)17(18,19)20/h5-6,8-9,16H,2-4,7,10H2,1H3
InChIKeyOBWCGGZUHHNXPP-UHFFFAOYSA-N
MW421.39 g/mol
LogP3.57
Rot. Bonds5

About [1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate

[1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate (PubChem CID 134906657) has the molecular formula C17H18F3NO6S and a molecular weight of 421.39 g/mol. Its IUPAC name is [1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate
PubChem CID134906657
Molecular FormulaC17H18F3NO6S
Molecular Weight421.39 g/mol
Exact Mass421.08
IUPAC Name[1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate
SMILESCC(=O)n1c(COC2CCCCO2)cc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H18F3NO6S/c1-11(22)21-13(10-26-16-4-2-3-7-25-16)8-12-9-14(5-6-15(12)21)27-28(23,24)17(18,19)20/h5-6,8-9,16H,2-4,7,10H2,1H3
InChIKeyOBWCGGZUHHNXPP-UHFFFAOYSA-N
XLogP3.57
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate (CID 134906657) is [1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate is CC(=O)n1c(COC2CCCCO2)cc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate?
The InChIKey is OBWCGGZUHHNXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO6S/c1-11(22)21-13(10-26-16-4-2-3-7-25-16)8-12-9-14(5-6-15(12)21)27-28(23,24)17(18,19)20/h5-6,8-9,16H,2-4,7,10H2,1H3.
What are the key properties of [1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate?
[1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate has a molecular weight of 421.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134906657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).