methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate

C22H16FNO4S — CID 126574543

IUPACmethyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cc1
InChIInChI=1S/C22H16FNO4S/c1-28-22(25)16-9-7-15(8-10-16)20-14-24(21-13-17(23)11-12-19(20)21)29(26,27)18-5-3-2-4-6-18/h2-14H,1H3
InChIKeyIQMLKQKAKLRXFI-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.47
Rot. Bonds4

About methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate

methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate (PubChem CID 126574543) has the molecular formula C22H16FNO4S and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate
PubChem CID126574543
Molecular FormulaC22H16FNO4S
Molecular Weight409.44 g/mol
Exact Mass409.08
IUPAC Namemethyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cc1
InChIInChI=1S/C22H16FNO4S/c1-28-22(25)16-9-7-15(8-10-16)20-14-24(21-13-17(23)11-12-19(20)21)29(26,27)18-5-3-2-4-6-18/h2-14H,1H3
InChIKeyIQMLKQKAKLRXFI-UHFFFAOYSA-N
XLogP4.47
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate?
The IUPAC name of methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate (CID 126574543) is methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate is COC(=O)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cc1.
What is the InChIKey of methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate?
The InChIKey is IQMLKQKAKLRXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO4S/c1-28-22(25)16-9-7-15(8-10-16)20-14-24(21-13-17(23)11-12-19(20)21)29(26,27)18-5-3-2-4-6-18/h2-14H,1H3.
What are the key properties of methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate?
methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]benzoate is sourced from PubChem (CID 126574543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).