[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate

C18H15NO3S — CID 3362624

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H15NO3S/c20-17(15-10-19-16-9-5-4-8-14(15)16)11-22-18(21)12-23-13-6-2-1-3-7-13/h1-10,19H,11-12H2
InChIKeyDGYVGSXRUZAVIM-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.69
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 3362624) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID3362624
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H15NO3S/c20-17(15-10-19-16-9-5-4-8-14(15)16)11-22-18(21)12-23-13-6-2-1-3-7-13/h1-10,19H,11-12H2
InChIKeyDGYVGSXRUZAVIM-UHFFFAOYSA-N
XLogP3.69
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2122419
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4298323
phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 156853470
[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
CID 5137843
[2-(1H-indol-3-yl)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3937877
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 4004655
[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 2689663
1-(6-methyl-1H-indol-3-yl)-2-phenylsulfanylethanone
CID 913288
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenoxybenzoate
CID 3384233

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate (CID 3362624) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is DGYVGSXRUZAVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-17(15-10-19-16-9-5-4-8-14(15)16)11-22-18(21)12-23-13-6-2-1-3-7-13/h1-10,19H,11-12H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 325.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 3362624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).