[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate

C21H21ClN2O5S — CID 2689631

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H21ClN2O5S/c1-3-24(4-2)30(27,28)14-9-10-18(22)16(11-14)21(26)29-13-20(25)17-12-23-19-8-6-5-7-15(17)19/h5-12,23H,3-4,13H2,1-2H3
InChIKeyDSGLQXOLDCZMLU-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.89
Rot. Bonds8

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 2689631) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID2689631
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H21ClN2O5S/c1-3-24(4-2)30(27,28)14-9-10-18(22)16(11-14)21(26)29-13-20(25)17-12-23-19-8-6-5-7-15(17)19/h5-12,23H,3-4,13H2,1-2H3
InChIKeyDSGLQXOLDCZMLU-UHFFFAOYSA-N
XLogP3.89
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2453233
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2689618
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376
[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510343
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2689726
phenyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2668421
[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510286
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510081
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3255141

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate (CID 2689631) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is DSGLQXOLDCZMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-3-24(4-2)30(27,28)14-9-10-18(22)16(11-14)21(26)29-13-20(25)17-12-23-19-8-6-5-7-15(17)19/h5-12,23H,3-4,13H2,1-2H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 448.93 g/mol, XLogP of 3.89, 8 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] 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2689631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).