ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate

C20H18INO5 — CID 2930270

IUPACethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C20H18INO5/c1-2-27-18(24)12-22-16-6-4-3-5-15(16)20(26,19(22)25)11-17(23)13-7-9-14(21)10-8-13/h3-10,26H,2,11-12H2,1H3
InChIKeyRGWFOMKPBBJTDE-UHFFFAOYSA-N
MW479.27 g/mol
LogP2.66
Rot. Bonds6

About ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate

ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate (PubChem CID 2930270) has the molecular formula C20H18INO5 and a molecular weight of 479.27 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
PubChem CID2930270
Molecular FormulaC20H18INO5
Molecular Weight479.27 g/mol
Exact Mass479.02
IUPAC Nameethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C20H18INO5/c1-2-27-18(24)12-22-16-6-4-3-5-15(16)20(26,19(22)25)11-17(23)13-7-9-14(21)10-8-13/h3-10,26H,2,11-12H2,1H3
InChIKeyRGWFOMKPBBJTDE-UHFFFAOYSA-N
XLogP2.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 3147824
ethyl 2-[(3R)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]acetate
CID 1320412
(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 1322722
ethyl 2-[3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2898105
ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-3-ylethyl)indol-1-yl]acetate
CID 1310836
ethyl 2-[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]acetate
CID 2927588
ethyl 2-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-thiophen-2-ylethyl)indol-1-yl]acetate
CID 7114795
ethyl 2-[(3R)-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 1341771
methyl 2-[(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 2189265
methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 5309462
2-[(3S)-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetamide
CID 796065
ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1162613

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate (CID 2930270) is ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate is CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(I)cc2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate?
The InChIKey is RGWFOMKPBBJTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18INO5/c1-2-27-18(24)12-22-16-6-4-3-5-15(16)20(26,19(22)25)11-17(23)13-7-9-14(21)10-8-13/h3-10,26H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate?
ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate has a molecular weight of 479.27 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 2930270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).