[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C22H19NO5S — CID 46640637

IUPAC[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESO=C(CC1C=CS(=O)(=O)C1)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C22H19NO5S/c24-19(13-28-20(25)12-15-10-11-29(26,27)14-15)21-17-8-4-5-9-18(17)23-22(21)16-6-2-1-3-7-16/h1-11,15,23H,12-14H2
InChIKeyGKSQEVPGJAOLOM-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.51
Rot. Bonds6

About [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 46640637) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID46640637
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESO=C(CC1C=CS(=O)(=O)C1)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C22H19NO5S/c24-19(13-28-20(25)12-15-10-11-29(26,27)14-15)21-17-8-4-5-9-18(17)23-22(21)16-6-2-1-3-7-16/h1-11,15,23H,12-14H2
InChIKeyGKSQEVPGJAOLOM-UHFFFAOYSA-N
XLogP3.51
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556492
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (3R)-oxolane-3-carboxylate
CID 95354546
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(2-methoxyphenyl)acetate
CID 7599864
1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
CID 7851494
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-ethylbenzoate
CID 7775436
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 29461685
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 46796030
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 41047442
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191600
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 42984073
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 29461980
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640871

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 46640637) is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is O=C(CC1C=CS(=O)(=O)C1)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is GKSQEVPGJAOLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c24-19(13-28-20(25)12-15-10-11-29(26,27)14-15)21-17-8-4-5-9-18(17)23-22(21)16-6-2-1-3-7-16/h1-11,15,23H,12-14H2.
What are the key properties of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 409.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 46640637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).