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

C15H10F3NO5S — CID 87097031

IUPACmethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCOC(=O)c1c2ccccc2n2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C15H10F3NO5S/c1-23-14(20)13-10-4-2-3-5-11(10)19-8-9(6-7-12(13)19)24-25(21,22)15(16,17)18/h2-8H,1H3
InChIKeyHLXBEOFKVJWLCY-UHFFFAOYSA-N
MW373.31 g/mol
LogP3.11
Rot. Bonds3

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

methyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 87097031) has the molecular formula C15H10F3NO5S and a molecular weight of 373.31 g/mol. Its IUPAC name is methyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Namemethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
PubChem CID87097031
Molecular FormulaC15H10F3NO5S
Molecular Weight373.31 g/mol
Exact Mass373.02
IUPAC Namemethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCOC(=O)c1c2ccccc2n2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C15H10F3NO5S/c1-23-14(20)13-10-4-2-3-5-11(10)19-8-9(6-7-12(13)19)24-25(21,22)15(16,17)18/h2-8H,1H3
InChIKeyHLXBEOFKVJWLCY-UHFFFAOYSA-N
XLogP3.11
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 53.11
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 methyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of methyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate (CID 87097031) is methyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for methyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for methyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate is COC(=O)c1c2ccccc2n2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of methyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is HLXBEOFKVJWLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO5S/c1-23-14(20)13-10-4-2-3-5-11(10)19-8-9(6-7-12(13)19)24-25(21,22)15(16,17)18/h2-8H,1H3.
What are the key properties of methyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
methyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 373.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 87097031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).