[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

C20H17N3O4S — CID 16560869

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESN#CCCn1cc(C(=O)COC(=O)CSc2cccc[n+]2[O-])c2ccccc21
InChIInChI=1S/C20H17N3O4S/c21-9-5-10-22-12-16(15-6-1-2-7-17(15)22)18(24)13-27-20(25)14-28-19-8-3-4-11-23(19)26/h1-4,6-8,11-12H,5,10,13-14H2
InChIKeySXWBPAATFJVQTA-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.71
Rot. Bonds8

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (PubChem CID 16560869) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
PubChem CID16560869
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESN#CCCn1cc(C(=O)COC(=O)CSc2cccc[n+]2[O-])c2ccccc21
InChIInChI=1S/C20H17N3O4S/c21-9-5-10-22-12-16(15-6-1-2-7-17(15)22)18(24)13-27-20(25)14-28-19-8-3-4-11-23(19)26/h1-4,6-8,11-12H,5,10,13-14H2
InChIKeySXWBPAATFJVQTA-UHFFFAOYSA-N
XLogP2.71
TPSA99.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775299
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999402
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate
CID 55311106
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 55326130
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 55307454
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7667910
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654135
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate
CID 7866080
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 55312363
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 55462133

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (CID 16560869) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is N#CCCn1cc(C(=O)COC(=O)CSc2cccc[n+]2[O-])c2ccccc21.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The InChIKey is SXWBPAATFJVQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c21-9-5-10-22-12-16(15-6-1-2-7-17(15)22)18(24)13-27-20(25)14-28-19-8-3-4-11-23(19)26/h1-4,6-8,11-12H,5,10,13-14H2.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate has a molecular weight of 395.44 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is sourced from PubChem (CID 16560869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).