ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate

C26H23FN2O5S — CID 2157604

IUPACethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)cc1
InChIInChI=1S/C26H23FN2O5S/c1-2-34-26(31)19-10-12-21(13-11-19)28-25(30)17-35(32,33)24-16-29(23-9-4-3-8-22(23)24)15-18-6-5-7-20(27)14-18/h3-14,16H,2,15,17H2,1H3,(H,28,30)
InChIKeyQVNOTSXFZIDSOF-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.42
Rot. Bonds8

About ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate

ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate (PubChem CID 2157604) has the molecular formula C26H23FN2O5S and a molecular weight of 494.54 g/mol. Its IUPAC name is ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate
PubChem CID2157604
Molecular FormulaC26H23FN2O5S
Molecular Weight494.54 g/mol
Exact Mass494.13
IUPAC Nameethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)cc1
InChIInChI=1S/C26H23FN2O5S/c1-2-34-26(31)19-10-12-21(13-11-19)28-25(30)17-35(32,33)24-16-29(23-9-4-3-8-22(23)24)15-18-6-5-7-20(27)14-18/h3-14,16H,2,15,17H2,1H3,(H,28,30)
InChIKeyQVNOTSXFZIDSOF-UHFFFAOYSA-N
XLogP4.42
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetamide
CID 2157610
N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfonylacetamide
CID 2157618
N-(4-ethylphenyl)-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292273
N-(4-fluorophenyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfonylacetamide
CID 2157632
N-(4-butylphenyl)-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560337
butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
CID 30560754
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 30292300
2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfonyl-N-phenylacetamide
CID 2157629
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfonyl-N-(3-fluorophenyl)acetamide
CID 18563580
N-(4-bromophenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4608403
2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide
CID 18563369
ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate
CID 3420060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate (CID 2157604) is ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate?
The InChIKey is QVNOTSXFZIDSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5S/c1-2-34-26(31)19-10-12-21(13-11-19)28-25(30)17-35(32,33)24-16-29(23-9-4-3-8-22(23)24)15-18-6-5-7-20(27)14-18/h3-14,16H,2,15,17H2,1H3,(H,28,30).
What are the key properties of ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate?
ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate has a molecular weight of 494.54 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetyl]amino]benzoate is sourced from PubChem (CID 2157604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).