[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C25H20FN3O5S — CID 46805564

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)c1
InChIInChI=1S/C25H20FN3O5S/c1-16-13-18-5-2-3-8-22(18)29(16)35(31,32)21-7-4-6-19(14-21)25(30)33-15-23-27-24(28-34-23)17-9-11-20(26)12-10-17/h2-12,14,16H,13,15H2,1H3
InChIKeyNIGOJORVVCUAKH-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.37
Rot. Bonds6

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 46805564) has the molecular formula C25H20FN3O5S and a molecular weight of 493.52 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
PubChem CID46805564
Molecular FormulaC25H20FN3O5S
Molecular Weight493.52 g/mol
Exact Mass493.11
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)c1
InChIInChI=1S/C25H20FN3O5S/c1-16-13-18-5-2-3-8-22(18)29(16)35(31,32)21-7-4-6-19(14-21)25(30)33-15-23-27-24(28-34-23)17-9-11-20(26)12-10-17/h2-12,14,16H,13,15H2,1H3
InChIKeyNIGOJORVVCUAKH-UHFFFAOYSA-N
XLogP4.37
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 46805564) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)c1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The InChIKey is NIGOJORVVCUAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5S/c1-16-13-18-5-2-3-8-22(18)29(16)35(31,32)21-7-4-6-19(14-21)25(30)33-15-23-27-24(28-34-23)17-9-11-20(26)12-10-17/h2-12,14,16H,13,15H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 493.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 46805564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).