methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate

C21H15NO4 — CID 6532942

IUPACmethyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)Nc4ccccc43)o2)cc1
InChIInChI=1S/C21H15NO4/c1-25-21(24)14-8-6-13(7-9-14)19-11-10-15(26-19)12-17-16-4-2-3-5-18(16)22-20(17)23/h2-12H,1H3,(H,22,23)/b17-12-
InChIKeySUDXFQLLNKMFPJ-ATVHPVEESA-N
MW345.35 g/mol
LogP4.23
Rot. Bonds3

About methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate

methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 6532942) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
PubChem CID6532942
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Namemethyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)Nc4ccccc43)o2)cc1
InChIInChI=1S/C21H15NO4/c1-25-21(24)14-8-6-13(7-9-14)19-11-10-15(26-19)12-17-16-4-2-3-5-18(16)22-20(17)23/h2-12H,1H3,(H,22,23)/b17-12-
InChIKeySUDXFQLLNKMFPJ-ATVHPVEESA-N
XLogP4.23
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 4963846
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate
CID 54053046
methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303
methyl 2-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 59190215
methyl 2-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 72539022
ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate
CID 21374061
[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl benzoate
CID 46916911
methyl 3-[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 66772507
methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
CID 59190203
(3Z)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 124672233

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate (CID 6532942) is methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)Nc4ccccc43)o2)cc1.
What is the InChIKey of methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is SUDXFQLLNKMFPJ-ATVHPVEESA-N. The full InChI is InChI=1S/C21H15NO4/c1-25-21(24)14-8-6-13(7-9-14)19-11-10-15(26-19)12-17-16-4-2-3-5-18(16)22-20(17)23/h2-12H,1H3,(H,22,23)/b17-12-.
What are the key properties of methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate?
methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 345.35 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6532942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).