ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate

C18H17NO5S — CID 7114795

IUPACethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C18H17NO5S/c1-2-24-16(21)11-19-13-7-4-3-6-12(13)18(23,17(19)22)10-14(20)15-8-5-9-25-15/h3-9,23H,2,10-11H2,1H3/t18-/m0/s1
InChIKeyPNKQWJSHWNXRPO-SFHVURJKSA-N
MW359.40 g/mol
LogP2.12
Rot. Bonds6

About ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate

ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate (PubChem CID 7114795) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate
PubChem CID7114795
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Nameethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C18H17NO5S/c1-2-24-16(21)11-19-13-7-4-3-6-12(13)18(23,17(19)22)10-14(20)15-8-5-9-25-15/h3-9,23H,2,10-11H2,1H3/t18-/m0/s1
InChIKeyPNKQWJSHWNXRPO-SFHVURJKSA-N
XLogP2.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2898105
ethyl 2-[(3R)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]acetate
CID 1320412
ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2930270
ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1162613
ethyl 2-[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]acetate
CID 2927588
(3R)-3-hydroxy-1-methyl-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
CID 823783
3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-1-prop-2-enylindol-2-one
CID 2945096
ethyl 2-[3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 3147824
ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-3-ylethyl)indol-1-yl]acetate
CID 1310836
3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2928474
1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
CID 17077973
(3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 1425708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate (CID 7114795) is ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate is CCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2cccs2)c2ccccc21.
What is the InChIKey of ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate?
The InChIKey is PNKQWJSHWNXRPO-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-2-24-16(21)11-19-13-7-4-3-6-12(13)18(23,17(19)22)10-14(20)15-8-5-9-25-15/h3-9,23H,2,10-11H2,1H3/t18-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate?
ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate has a molecular weight of 359.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate is sourced from PubChem (CID 7114795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).