methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C28H22N2O6 — CID 90671306

IUPACmethyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2coc3ccccc23)cc1
InChIInChI=1S/C28H22N2O6/c1-35-28(34)18-10-8-17(9-11-18)24-23(25(31)19-5-4-13-29-15-19)26(32)27(33)30(24)14-12-20-16-36-22-7-3-2-6-21(20)22/h2-11,13,15-16,24,31H,12,14H2,1H3/b25-23+
InChIKeyHEYSFLCEWUATGQ-WJTDDFOZSA-N
MW482.49 g/mol
LogP4.28
Rot. Bonds6

About methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 90671306) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID90671306
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Namemethyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2coc3ccccc23)cc1
InChIInChI=1S/C28H22N2O6/c1-35-28(34)18-10-8-17(9-11-18)24-23(25(31)19-5-4-13-29-15-19)26(32)27(33)30(24)14-12-20-16-36-22-7-3-2-6-21(20)22/h2-11,13,15-16,24,31H,12,14H2,1H3/b25-23+
InChIKeyHEYSFLCEWUATGQ-WJTDDFOZSA-N
XLogP4.28
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[2-(4-Carboxypiperidin-1-Yl)-2-Oxoethyl]-3-Cyclohexyl-2-Furan-3-Yl-1h-Indole-6-Carboxylic Acid
CID 10435195
2-Cyclopentyl-4-(5-Phenylfuro[2,3-B]pyridin-3-Yl)benzoic Acid
CID 124222750
Sgc-camkk2-1
CID 154700451
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-furan-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311699
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-furan-3-yl-1H-indole-6-carboxylic acid
CID 6480931
5-[4-(1-Furan-3-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-2-methoxy-benzoic acid
CID 10114407
2-(2-(4-(1-(furan-2-ylmethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 10138404
5-[4-(6-fluoro-1-furan-3-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]-2-methoxybenzoic acid
CID 10139591
2-{2-[4-(6-fluoro-1-furan-2-ylmethyl-1H-indol-3-yl)piperidin-1-yl]ethoxy}benzoic acid
CID 10139592
2-{2-[4-(1-Furan-3-ylmethyl-1H-indol-3-yl)-piperidin-1-yl]-ethoxy}-benzoic acid
CID 10160717
3-[4-(1-furan-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10273238
1-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 10503348

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 90671306) is methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2coc3ccccc23)cc1.
What is the InChIKey of methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is HEYSFLCEWUATGQ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-35-28(34)18-10-8-17(9-11-18)24-23(25(31)19-5-4-13-29-15-19)26(32)27(33)30(24)14-12-20-16-36-22-7-3-2-6-21(20)22/h2-11,13,15-16,24,31H,12,14H2,1H3/b25-23+.
What are the key properties of methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 482.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-1-[2-(1-benzofuran-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 90671306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).