ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate

C31H26FNO4S — CID 154715484

IUPACethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccc(F)cc3)n(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc23)cc1
InChIInChI=1S/C31H26FNO4S/c1-4-37-31(34)24-10-8-22(9-11-24)29-27-19-21(3)7-18-28(27)33(30(29)23-12-14-25(32)15-13-23)38(35,36)26-16-5-20(2)6-17-26/h5-19H,4H2,1-3H3
InChIKeyBIHVQQHEXVBYLV-UHFFFAOYSA-N
MW527.62 g/mol
LogP7.14
Rot. Bonds6

About ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate

ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate (PubChem CID 154715484) has the molecular formula C31H26FNO4S and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate
PubChem CID154715484
Molecular FormulaC31H26FNO4S
Molecular Weight527.62 g/mol
Exact Mass527.16
IUPAC Nameethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccc(F)cc3)n(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc23)cc1
InChIInChI=1S/C31H26FNO4S/c1-4-37-31(34)24-10-8-22(9-11-24)29-27-19-21(3)7-18-28(27)33(30(29)23-12-14-25(32)15-13-23)38(35,36)26-16-5-20(2)6-17-26/h5-19H,4H2,1-3H3
InChIKeyBIHVQQHEXVBYLV-UHFFFAOYSA-N
XLogP7.14
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate?
The IUPAC name of ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate (CID 154715484) is ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate is CCOC(=O)c1ccc(-c2c(-c3ccc(F)cc3)n(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc23)cc1.
What is the InChIKey of ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate?
The InChIKey is BIHVQQHEXVBYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FNO4S/c1-4-37-31(34)24-10-8-22(9-11-24)29-27-19-21(3)7-18-28(27)33(30(29)23-12-14-25(32)15-13-23)38(35,36)26-16-5-20(2)6-17-26/h5-19H,4H2,1-3H3.
What are the key properties of ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate?
ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate has a molecular weight of 527.62 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate is sourced from PubChem (CID 154715484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).