[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

C18H17ClN2O5S — CID 16537968

IUPAC[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H17ClN2O5S/c1-11(17(22)21-9-8-12-4-2-3-5-15(12)21)26-18(23)13-6-7-14(19)16(10-13)27(20,24)25/h2-7,10-11H,8-9H2,1H3,(H2,20,24,25)
InChIKeyWVYDQQHBXHRGQQ-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.12
Rot. Bonds4

About [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 16537968) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
PubChem CID16537968
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H17ClN2O5S/c1-11(17(22)21-9-8-12-4-2-3-5-15(12)21)26-18(23)13-6-7-14(19)16(10-13)27(20,24)25/h2-7,10-11H,8-9H2,1H3,(H2,20,24,25)
InChIKeyWVYDQQHBXHRGQQ-UHFFFAOYSA-N
XLogP2.12
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 27539092
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605283
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 2661564
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 51485336
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[(2R)-3-oxobutan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 9274404
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 2661609
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
CID 4844303
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
CID 98407160

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (CID 16537968) is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is CC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is WVYDQQHBXHRGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-11(17(22)21-9-8-12-4-2-3-5-15(12)21)26-18(23)13-6-7-14(19)16(10-13)27(20,24)25/h2-7,10-11H,8-9H2,1H3,(H2,20,24,25).
What are the key properties of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 408.86 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 16537968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).