ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate

C20H18ClNO6 — CID 86641819

IUPACethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(O)(c2cc3c(cc2O)OCC3)c2c(Cl)cccc21
InChIInChI=1S/C20H18ClNO6/c1-2-27-17(24)10-22-14-5-3-4-13(21)18(14)20(26,19(22)25)12-8-11-6-7-28-16(11)9-15(12)23/h3-5,8-9,23,26H,2,6-7,10H2,1H3
InChIKeyWWMIEHIYGXMENW-UHFFFAOYSA-N
MW403.82 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate

ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate (PubChem CID 86641819) has the molecular formula C20H18ClNO6 and a molecular weight of 403.82 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate
PubChem CID86641819
Molecular FormulaC20H18ClNO6
Molecular Weight403.82 g/mol
Exact Mass403.08
IUPAC Nameethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(O)(c2cc3c(cc2O)OCC3)c2c(Cl)cccc21
InChIInChI=1S/C20H18ClNO6/c1-2-27-17(24)10-22-14-5-3-4-13(21)18(14)20(26,19(22)25)12-8-11-6-7-28-16(11)9-15(12)23/h3-5,8-9,23,26H,2,6-7,10H2,1H3
InChIKeyWWMIEHIYGXMENW-UHFFFAOYSA-N
XLogP2.13
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate (CID 86641819) is ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate is CCOC(=O)CN1C(=O)C(O)(c2cc3c(cc2O)OCC3)c2c(Cl)cccc21.
What is the InChIKey of ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate?
The InChIKey is WWMIEHIYGXMENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO6/c1-2-27-17(24)10-22-14-5-3-4-13(21)18(14)20(26,19(22)25)12-8-11-6-7-28-16(11)9-15(12)23/h3-5,8-9,23,26H,2,6-7,10H2,1H3.
What are the key properties of ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate?
ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate has a molecular weight of 403.82 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 86641819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).