[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate

C22H22N2O6S — CID 29461538

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O6S/c1-15(21(25)19-14-23-20-5-3-2-4-18(19)20)30-22(26)16-6-8-17(9-7-16)31(27,28)24-10-12-29-13-11-24/h2-9,14-15,23H,10-13H2,1H3/t15-/m0/s1
InChIKeyDFUCTWNJSALKFG-HNNXBMFYSA-N
MW442.49 g/mol
LogP2.62
Rot. Bonds6

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 29461538) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
PubChem CID29461538
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O6S/c1-15(21(25)19-14-23-20-5-3-2-4-18(19)20)30-22(26)16-6-8-17(9-7-16)31(27,28)24-10-12-29-13-11-24/h2-9,14-15,23H,10-13H2,1H3/t15-/m0/s1
InChIKeyDFUCTWNJSALKFG-HNNXBMFYSA-N
XLogP2.62
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate 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] 4-hydroxybenzoate
CID 46790132
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
(2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 41103443
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 46614830
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 166179660
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789907
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 40613858
[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 26919544
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387014
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 30656820
N-[2-(1H-indol-3-yl)ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 1272760

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate (CID 29461538) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate is C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is DFUCTWNJSALKFG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-15(21(25)19-14-23-20-5-3-2-4-18(19)20)30-22(26)16-6-8-17(9-7-16)31(27,28)24-10-12-29-13-11-24/h2-9,14-15,23H,10-13H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 442.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 29461538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).