ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C28H22N2O6 — CID 108682041

IUPACethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2cccc(O)c2)c1
InChIInChI=1S/C28H22N2O6/c1-2-36-28(35)17-8-5-9-18(13-17)30-24(16-7-6-10-19(31)14-16)23(26(33)27(30)34)25(32)21-15-29-22-12-4-3-11-20(21)22/h3-15,24,29,31-32H,2H2,1H3/b25-23-
InChIKeyNXNHBWGXLDZCCG-BZZOAKBMSA-N
MW482.49 g/mol
LogP4.68
Rot. Bonds5

About ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108682041) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108682041
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Nameethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2cccc(O)c2)c1
InChIInChI=1S/C28H22N2O6/c1-2-36-28(35)17-8-5-9-18(13-17)30-24(16-7-6-10-19(31)14-16)23(26(33)27(30)34)25(32)21-15-29-22-12-4-3-11-20(21)22/h3-15,24,29,31-32H,2H2,1H3/b25-23-
InChIKeyNXNHBWGXLDZCCG-BZZOAKBMSA-N
XLogP4.68
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108681954
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108647503
propyl 3-[(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673278
ethyl 3-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682080
ethyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108681991
ethyl 3-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682066
ethyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682052
ethyl 4-[(3E)-2-(3-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108681960
ethyl 3-[(3E)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682118
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577229
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713027
ethyl 3-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682042

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108682041) is ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2cccc(O)c2)c1.
What is the InChIKey of ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is NXNHBWGXLDZCCG-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-2-36-28(35)17-8-5-9-18(13-17)30-24(16-7-6-10-19(31)14-16)23(26(33)27(30)34)25(32)21-15-29-22-12-4-3-11-20(21)22/h3-15,24,29,31-32H,2H2,1H3/b25-23-.
What are the key properties of ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 482.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108682041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).