[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate

C19H17NO4S — CID 11927398

IUPAC[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H17NO4S/c1-12(18(21)15-11-20-16-9-5-3-7-13(15)16)24-19(22)14-8-4-6-10-17(14)25(2)23/h3-12,20H,1-2H3/t12-,25+/m1/s1
InChIKeySIEOOEZSJXSSTL-YDBLSZJJSA-N
MW355.42 g/mol
LogP3.33
Rot. Bonds5

About [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11927398) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11927398
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H17NO4S/c1-12(18(21)15-11-20-16-9-5-3-7-13(15)16)24-19(22)14-8-4-6-10-17(14)25(2)23/h3-12,20H,1-2H3/t12-,25+/m1/s1
InChIKeySIEOOEZSJXSSTL-YDBLSZJJSA-N
XLogP3.33
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 42901001
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609192
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631199
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765061
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765059
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789907
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763076

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate (CID 11927398) is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate is C[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is SIEOOEZSJXSSTL-YDBLSZJJSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-12(18(21)15-11-20-16-9-5-3-7-13(15)16)24-19(22)14-8-4-6-10-17(14)25(2)23/h3-12,20H,1-2H3/t12-,25+/m1/s1.
What are the key properties of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 355.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).