[2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C19H18N2O5S — CID 2689618

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C19H18N2O5S/c1-21(2)27(24,25)14-7-5-6-13(10-14)19(23)26-12-18(22)16-11-20-17-9-4-3-8-15(16)17/h3-11,20H,12H2,1-2H3
InChIKeyHHKUVJDWDAOTPZ-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.46
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 2689618) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID2689618
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C19H18N2O5S/c1-21(2)27(24,25)14-7-5-6-13(10-14)19(23)26-12-18(22)16-11-20-17-9-4-3-8-15(16)17/h3-11,20H,12H2,1-2H3
InChIKeyHHKUVJDWDAOTPZ-UHFFFAOYSA-N
XLogP2.46
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2586374
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2653795
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2689631
[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 4030553
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960621
[2-(diethylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960641
[2-(3-methoxyphenyl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 27535148
[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 2689663
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 16530105
[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577443
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17476685

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 2689618) is [2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is HHKUVJDWDAOTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-21(2)27(24,25)14-7-5-6-13(10-14)19(23)26-12-18(22)16-11-20-17-9-4-3-8-15(16)17/h3-11,20H,12H2,1-2H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 386.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2689618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).