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

C20H18ClNO6 — CID 58872441

IUPACethyl 2-[5-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)c2cc(Cl)ccc21
InChIInChI=1S/C20H18ClNO6/c1-2-27-18(24)10-22-15-4-3-12(21)8-13(15)20(26,19(22)25)14-7-11-5-6-28-17(11)9-16(14)23/h3-4,7-9,23,26H,2,5-6,10H2,1H3
InChIKeyOAAOPOZDQMXMGQ-UHFFFAOYSA-N
MW403.82 g/mol
LogP2.13
Rot. Bonds4

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

ethyl 2-[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate (PubChem CID 58872441) has the molecular formula C20H18ClNO6 and a molecular weight of 403.82 g/mol. Its IUPAC name is ethyl 2-[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate
PubChem CID58872441
Molecular FormulaC20H18ClNO6
Molecular Weight403.82 g/mol
Exact Mass403.08
IUPAC Nameethyl 2-[5-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)c2cc(Cl)ccc21
InChIInChI=1S/C20H18ClNO6/c1-2-27-18(24)10-22-15-4-3-12(21)8-13(15)20(26,19(22)25)14-7-11-5-6-28-17(11)9-16(14)23/h3-4,7-9,23,26H,2,5-6,10H2,1H3
InChIKeyOAAOPOZDQMXMGQ-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

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

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Related Compounds

ethyl 2-[4-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate
CID 86641819
ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate
CID 58872489
3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one
CID 12004407
ethyl 2-[3-(4,5-difluoro-2-hydroxyphenyl)-3-hydroxy-2-oxoindol-1-yl]acetate
CID 58872506
2-(5'-chloro-2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)acetic acid
CID 11998583
[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2H-indol-1-yl] 2-oxobutanoate
CID 91314509
ethyl 1-amino-5-chloro-2,3-dihydroindene-1-carboxylate
CID 56646988
1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one
CID 68596899
ethyl 2-[3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2898105
2-(4'-chloro-2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)acetic acid
CID 59263434
2-(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)acetic acid
CID 59263485
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate (CID 58872441) is ethyl 2-[5-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-[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-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)c2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate?
The InChIKey is OAAOPOZDQMXMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO6/c1-2-27-18(24)10-22-15-4-3-12(21)8-13(15)20(26,19(22)25)14-7-11-5-6-28-17(11)9-16(14)23/h3-4,7-9,23,26H,2,5-6,10H2,1H3.
What are the key properties of ethyl 2-[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate?
ethyl 2-[5-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-[5-chloro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 58872441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).