(1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate

C15H16F3NO4S — CID 14493116

IUPAC(1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate
SMILESCCCCc1cc2cc(OS(=O)(=O)C(F)(F)F)ccc2n1C(C)=O
InChIInChI=1S/C15H16F3NO4S/c1-3-4-5-12-8-11-9-13(23-24(21,22)15(16,17)18)6-7-14(11)19(12)10(2)20/h6-9H,3-5H2,1-2H3
InChIKeyHUKVGXWLXDACBC-UHFFFAOYSA-N
MW363.36 g/mol
LogP3.87
Rot. Bonds5

About (1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate

(1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate (PubChem CID 14493116) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is (1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate
PubChem CID14493116
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Name(1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate
SMILESCCCCc1cc2cc(OS(=O)(=O)C(F)(F)F)ccc2n1C(C)=O
InChIInChI=1S/C15H16F3NO4S/c1-3-4-5-12-8-11-9-13(23-24(21,22)15(16,17)18)6-7-14(11)19(12)10(2)20/h6-9H,3-5H2,1-2H3
InChIKeyHUKVGXWLXDACBC-UHFFFAOYSA-N
XLogP3.87
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butylindol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate (CID 14493116) is (1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate is CCCCc1cc2cc(OS(=O)(=O)C(F)(F)F)ccc2n1C(C)=O.
What is the InChIKey of (1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate?
The InChIKey is HUKVGXWLXDACBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c1-3-4-5-12-8-11-9-13(23-24(21,22)15(16,17)18)6-7-14(11)19(12)10(2)20/h6-9H,3-5H2,1-2H3.
What are the key properties of (1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate?
(1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate has a molecular weight of 363.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-2-butylindol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 14493116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).