methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate

C21H15FN2O4S — CID 67023169

IUPACmethyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)n2cc(-c3cccnc3F)c3ccccc32)cc1
InChIInChI=1S/C21H15FN2O4S/c1-28-21(25)14-8-10-15(11-9-14)29(26,27)24-13-18(16-5-2-3-7-19(16)24)17-6-4-12-23-20(17)22/h2-13H,1H3
InChIKeyALQNZFSAOZNIGR-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.87
Rot. Bonds4

About methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate

methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate (PubChem CID 67023169) has the molecular formula C21H15FN2O4S and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate
PubChem CID67023169
Molecular FormulaC21H15FN2O4S
Molecular Weight410.43 g/mol
Exact Mass410.07
IUPAC Namemethyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)n2cc(-c3cccnc3F)c3ccccc32)cc1
InChIInChI=1S/C21H15FN2O4S/c1-28-21(25)14-8-10-15(11-9-14)29(26,27)24-13-18(16-5-2-3-7-19(16)24)17-6-4-12-23-20(17)22/h2-13H,1H3
InChIKeyALQNZFSAOZNIGR-UHFFFAOYSA-N
XLogP3.87
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate (CID 67023169) is methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)n2cc(-c3cccnc3F)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate?
The InChIKey is ALQNZFSAOZNIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4S/c1-28-21(25)14-8-10-15(11-9-14)29(26,27)24-13-18(16-5-2-3-7-19(16)24)17-6-4-12-23-20(17)22/h2-13H,1H3.
What are the key properties of methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate?
methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate has a molecular weight of 410.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoate is sourced from PubChem (CID 67023169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).