[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

C23H23NO4S — CID 8733985

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1SC[C@@H]1CCCO1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C23H23NO4S/c1-15(22(25)19-13-24-20-10-4-2-8-17(19)20)28-23(26)18-9-3-5-11-21(18)29-14-16-7-6-12-27-16/h2-5,8-11,13,15-16,24H,6-7,12,14H2,1H3/t15-,16-/m0/s1
InChIKeyKOGWDNZPVBDQDC-HOTGVXAUSA-N
MW409.51 g/mol
LogP4.87
Rot. Bonds7

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (PubChem CID 8733985) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
PubChem CID8733985
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1SC[C@@H]1CCCO1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C23H23NO4S/c1-15(22(25)19-13-24-20-10-4-2-8-17(19)20)28-23(26)18-9-3-5-11-21(18)29-14-16-7-6-12-27-16/h2-5,8-11,13,15-16,24H,6-7,12,14H2,1H3/t15-,16-/m0/s1
InChIKeyKOGWDNZPVBDQDC-HOTGVXAUSA-N
XLogP4.87
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733816
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066829
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733880
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733821
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733850
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733842
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733869
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
(2R)-1-(1H-indol-3-yl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylethanone
CID 9356699
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7555308

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (CID 8733985) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is C[C@H](OC(=O)c1ccccc1SC[C@@H]1CCCO1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The InChIKey is KOGWDNZPVBDQDC-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-15(22(25)19-13-24-20-10-4-2-8-17(19)20)28-23(26)18-9-3-5-11-21(18)29-14-16-7-6-12-27-16/h2-5,8-11,13,15-16,24H,6-7,12,14H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate has a molecular weight of 409.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 8733985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).