butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate

C28H28N2O5S — CID 16935654

IUPACbutyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O5S/c1-3-4-17-35-28(32)21-11-13-22(14-12-21)29-27(31)19-30-18-26(24-7-5-6-8-25(24)30)36(33,34)23-15-9-20(2)10-16-23/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,31)
InChIKeyXTUGBMALFVQZLM-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.38
Rot. Bonds9

About butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate

butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate (PubChem CID 16935654) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate
PubChem CID16935654
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Namebutyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O5S/c1-3-4-17-35-28(32)21-11-13-22(14-12-21)29-27(31)19-30-18-26(24-7-5-6-8-25(24)30)36(33,34)23-15-9-20(2)10-16-23/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,31)
InChIKeyXTUGBMALFVQZLM-UHFFFAOYSA-N
XLogP5.38
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
CID 30560754
N-(3,4-dimethylphenyl)-2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetamide
CID 16935668
N-(4-ethoxyphenyl)-2-[3-(4-fluorophenyl)sulfonylindol-1-yl]acetamide
CID 16936051
2-[3-(4-methylphenyl)sulfonylindol-1-yl]-N-pyridin-3-ylacetamide
CID 16935688
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)sulfonylindol-1-yl]acetamide
CID 16936113
butyl 4-[(2-indol-1-ylacetyl)amino]benzoate
CID 4606579
N-benzyl-2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetamide
CID 16935583
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 30559600
butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 2612880
N-butyl-N-methyl-2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetamide
CID 16935507
2-[3-(4-ethoxyphenyl)sulfonyl-4-oxoquinolin-1-yl]-N-(4-ethylphenyl)acetamide
CID 18559888
N-(5-chloro-2-methylphenyl)-2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetamide
CID 16935677

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate (CID 16935654) is butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate?
The InChIKey is XTUGBMALFVQZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-3-4-17-35-28(32)21-11-13-22(14-12-21)29-27(31)19-30-18-26(24-7-5-6-8-25(24)30)36(33,34)23-15-9-20(2)10-16-23/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,31).
What are the key properties of butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate?
butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate has a molecular weight of 504.61 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16935654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).