methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate

C19H14FNO4 — CID 21030128

IUPACmethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate
SMILESCOC(=O)CC1O/C(=C2\C(=O)Nc3cc(F)ccc32)c2ccccc21
InChIInChI=1S/C19H14FNO4/c1-24-16(22)9-15-11-4-2-3-5-12(11)18(25-15)17-13-7-6-10(20)8-14(13)21-19(17)23/h2-8,15H,9H2,1H3,(H,21,23)/b18-17-
InChIKeySVMRVHWMPLHJBN-ZCXUNETKSA-N
MW339.32 g/mol
LogP3.28
Rot. Bonds2

About methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate

methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate (PubChem CID 21030128) has the molecular formula C19H14FNO4 and a molecular weight of 339.32 g/mol. Its IUPAC name is methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate
PubChem CID21030128
Molecular FormulaC19H14FNO4
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Namemethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate
SMILESCOC(=O)CC1O/C(=C2\C(=O)Nc3cc(F)ccc32)c2ccccc21
InChIInChI=1S/C19H14FNO4/c1-24-16(22)9-15-11-4-2-3-5-12(11)18(25-15)17-13-7-6-10(20)8-14(13)21-19(17)23/h2-8,15H,9H2,1H3,(H,21,23)/b18-17-
InChIKeySVMRVHWMPLHJBN-ZCXUNETKSA-N
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate?
The IUPAC name of methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate (CID 21030128) is methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate?
The canonical SMILES for methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate is COC(=O)CC1O/C(=C2\C(=O)Nc3cc(F)ccc32)c2ccccc21.
What is the InChIKey of methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate?
The InChIKey is SVMRVHWMPLHJBN-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H14FNO4/c1-24-16(22)9-15-11-4-2-3-5-12(11)18(25-15)17-13-7-6-10(20)8-14(13)21-19(17)23/h2-8,15H,9H2,1H3,(H,21,23)/b18-17-.
What are the key properties of methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate?
methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate has a molecular weight of 339.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 21030128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).