(2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one

C18H13NO5 — CID 44555222

IUPAC(2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2[nH]cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIInChI=1S/C18H13NO5/c1-23-11-2-3-13-12(7-11)9(8-19-13)4-16-18(22)17-14(21)5-10(20)6-15(17)24-16/h2-8,19-21H,1H3/b16-4-
InChIKeyVTGCEJAFMCDJOI-XRVIQIRUSA-N
MW323.30 g/mol
LogP3.20
Rot. Bonds2

About (2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one

(2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 44555222) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID44555222
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name(2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2[nH]cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIInChI=1S/C18H13NO5/c1-23-11-2-3-13-12(7-11)9(8-19-13)4-16-18(22)17-14(21)5-10(20)6-15(17)24-16/h2-8,19-21H,1H3/b16-4-
InChIKeyVTGCEJAFMCDJOI-XRVIQIRUSA-N
XLogP3.20
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one (CID 44555222) is (2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one is COc1ccc2[nH]cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is VTGCEJAFMCDJOI-XRVIQIRUSA-N. The full InChI is InChI=1S/C18H13NO5/c1-23-11-2-3-13-12(7-11)9(8-19-13)4-16-18(22)17-14(21)5-10(20)6-15(17)24-16/h2-8,19-21H,1H3/b16-4-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 323.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dihydroxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 44555222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).