[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

C19H17ClN2O5S — CID 42983756

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1cc(S(N)(=O)=O)ccc1Cl
InChIInChI=1S/C19H17ClN2O5S/c1-10-17(13-5-3-4-6-16(13)22-10)18(23)11(2)27-19(24)14-9-12(28(21,25)26)7-8-15(14)20/h3-9,11,22H,1-2H3,(H2,21,25,26)
InChIKeyGENVGNRGFOMFBW-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.21
Rot. Bonds5

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 42983756) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
PubChem CID42983756
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1cc(S(N)(=O)=O)ccc1Cl
InChIInChI=1S/C19H17ClN2O5S/c1-10-17(13-5-3-4-6-16(13)22-10)18(23)11(2)27-19(24)14-9-12(28(21,25)26)7-8-15(14)20/h3-9,11,22H,1-2H3,(H2,21,25,26)
InChIKeyGENVGNRGFOMFBW-UHFFFAOYSA-N
XLogP3.21
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080330
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7767983
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
CID 22108582
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30825015
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 47006547
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 51483799
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865550
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7210590
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785609

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (CID 42983756) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1cc(S(N)(=O)=O)ccc1Cl.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is GENVGNRGFOMFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c1-10-17(13-5-3-4-6-16(13)22-10)18(23)11(2)27-19(24)14-9-12(28(21,25)26)7-8-15(14)20/h3-9,11,22H,1-2H3,(H2,21,25,26).
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 420.87 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 42983756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).