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

C21H20BrNO6 — CID 58872489

IUPACethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(CO)(c2cc3c(cc2O)OCC3)c2c(Br)cccc21
InChIInChI=1S/C21H20BrNO6/c1-2-28-18(26)10-23-15-5-3-4-14(22)19(15)21(11-24,20(23)27)13-8-12-6-7-29-17(12)9-16(13)25/h3-5,8-9,24-25H,2,6-7,10-11H2,1H3
InChIKeyFMJLVXIJRFCJJK-UHFFFAOYSA-N
MW462.30 g/mol
LogP2.28
Rot. Bonds5

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

ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate (PubChem CID 58872489) has the molecular formula C21H20BrNO6 and a molecular weight of 462.30 g/mol. Its IUPAC name is ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate
PubChem CID58872489
Molecular FormulaC21H20BrNO6
Molecular Weight462.30 g/mol
Exact Mass461.05
IUPAC Nameethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(CO)(c2cc3c(cc2O)OCC3)c2c(Br)cccc21
InChIInChI=1S/C21H20BrNO6/c1-2-28-18(26)10-23-15-5-3-4-14(22)19(15)21(11-24,20(23)27)13-8-12-6-7-29-17(12)9-16(13)25/h3-5,8-9,24-25H,2,6-7,10-11H2,1H3
InChIKeyFMJLVXIJRFCJJK-UHFFFAOYSA-N
XLogP2.28
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate (CID 58872489) is ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate is CCOC(=O)CN1C(=O)C(CO)(c2cc3c(cc2O)OCC3)c2c(Br)cccc21.
What is the InChIKey of ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate?
The InChIKey is FMJLVXIJRFCJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO6/c1-2-28-18(26)10-23-15-5-3-4-14(22)19(15)21(11-24,20(23)27)13-8-12-6-7-29-17(12)9-16(13)25/h3-5,8-9,24-25H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate?
ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate has a molecular weight of 462.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-3-(hydroxymethyl)-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 58872489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).