[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C22H23N3O6S — CID 2478531

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H23N3O6S/c1-14-22(18-6-4-5-7-19(18)23-14)20(27)13-31-21(28)12-25(3)32(29,30)17-10-8-16(9-11-17)24-15(2)26/h4-11,23H,12-13H2,1-3H3,(H,24,26)
InChIKeyRLFQCALYQKVLDH-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.48
Rot. Bonds8

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 2478531) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID2478531
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H23N3O6S/c1-14-22(18-6-4-5-7-19(18)23-14)20(27)13-31-21(28)12-25(3)32(29,30)17-10-8-16(9-11-17)24-15(2)26/h4-11,23H,12-13H2,1-3H3,(H,24,26)
InChIKeyRLFQCALYQKVLDH-UHFFFAOYSA-N
XLogP2.48
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7448292
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2689740
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2417858
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 135466210
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2475617
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 24982761
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 51723611
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 18204253
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 40782377
2-[methyl-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-N-(4-methylphenyl)acetamide
CID 8729683
2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 804946
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662949

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 2478531) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is RLFQCALYQKVLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-14-22(18-6-4-5-7-19(18)23-14)20(27)13-31-21(28)12-25(3)32(29,30)17-10-8-16(9-11-17)24-15(2)26/h4-11,23H,12-13H2,1-3H3,(H,24,26).
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 457.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2478531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).