ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate

C16H12F3NO5S — CID 87097201

IUPACethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccccc2n2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C16H12F3NO5S/c1-2-24-15(21)14-11-5-3-4-6-12(11)20-9-10(7-8-13(14)20)25-26(22,23)16(17,18)19/h3-9H,2H2,1H3
InChIKeyQHHXVCITXDBSOL-UHFFFAOYSA-N
MW387.34 g/mol
LogP3.50
Rot. Bonds4

About ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate

ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 87097201) has the molecular formula C16H12F3NO5S and a molecular weight of 387.34 g/mol. Its IUPAC name is ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Nameethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
PubChem CID87097201
Molecular FormulaC16H12F3NO5S
Molecular Weight387.34 g/mol
Exact Mass387.04
IUPAC Nameethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccccc2n2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C16H12F3NO5S/c1-2-24-15(21)14-11-5-3-4-6-12(11)20-9-10(7-8-13(14)20)25-26(22,23)16(17,18)19/h3-9H,2H2,1H3
InChIKeyQHHXVCITXDBSOL-UHFFFAOYSA-N
XLogP3.50
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate (CID 87097201) is ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate is CCOC(=O)c1c2ccccc2n2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is QHHXVCITXDBSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5S/c1-2-24-15(21)14-11-5-3-4-6-12(11)20-9-10(7-8-13(14)20)25-26(22,23)16(17,18)19/h3-9H,2H2,1H3.
What are the key properties of ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 387.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 87097201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).