[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate

C18H16BrFN2O5S — CID 46645331

IUPAC[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCC1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C18H16BrFN2O5S/c1-10-6-11-7-13(28(21,25)26)3-5-16(11)22(10)17(23)9-27-18(24)14-8-12(19)2-4-15(14)20/h2-5,7-8,10H,6,9H2,1H3,(H2,21,25,26)
InChIKeyPUELZIGOYWLEAQ-UHFFFAOYSA-N
MW471.30 g/mol
LogP2.37
Rot. Bonds4

About [2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate

[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate (PubChem CID 46645331) has the molecular formula C18H16BrFN2O5S and a molecular weight of 471.30 g/mol. Its IUPAC name is [2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
PubChem CID46645331
Molecular FormulaC18H16BrFN2O5S
Molecular Weight471.30 g/mol
Exact Mass469.99
IUPAC Name[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCC1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C18H16BrFN2O5S/c1-10-6-11-7-13(28(21,25)26)3-5-16(11)22(10)17(23)9-27-18(24)14-8-12(19)2-4-15(14)20/h2-5,7-8,10H,6,9H2,1H3,(H2,21,25,26)
InChIKeyPUELZIGOYWLEAQ-UHFFFAOYSA-N
XLogP2.37
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate (CID 46645331) is [2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate is CC1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1cc(Br)ccc1F.
What is the InChIKey of [2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is PUELZIGOYWLEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O5S/c1-10-6-11-7-13(28(21,25)26)3-5-16(11)22(10)17(23)9-27-18(24)14-8-12(19)2-4-15(14)20/h2-5,7-8,10H,6,9H2,1H3,(H2,21,25,26).
What are the key properties of [2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 471.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 46645331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).