4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one

C23H16N2O4 — CID 69003046

IUPAC4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2cn(Cc3ccncc3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIInChI=1S/C23H16N2O4/c26-16-10-19(27)22-20(11-16)29-21(23(22)28)9-15-13-25(12-14-5-7-24-8-6-14)18-4-2-1-3-17(15)18/h1-11,13,26-27H,12H2
InChIKeyAGOUJABRDQVQIK-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.11
Rot. Bonds3

About 4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one

4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69003046) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID69003046
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2cn(Cc3ccncc3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIInChI=1S/C23H16N2O4/c26-16-10-19(27)22-20(11-16)29-21(23(22)28)9-15-13-25(12-14-5-7-24-8-6-14)18-4-2-1-3-17(15)18/h1-11,13,26-27H,12H2
InChIKeyAGOUJABRDQVQIK-UHFFFAOYSA-N
XLogP4.11
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile
CID 69001913
(2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69006599
2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 67028348
(2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
CID 44540546
3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile
CID 69003131
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 46885600
(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 69003359
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
CID 59228815
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
CID 22071716
2-[(4-fluorophenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 71395967
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 35494213

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of 4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one (CID 69003046) is 4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for 4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one is O=C1C(=Cc2cn(Cc3ccncc3)c3ccccc23)Oc2cc(O)cc(O)c21.
What is the InChIKey of 4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is AGOUJABRDQVQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4/c26-16-10-19(27)22-20(11-16)29-21(23(22)28)9-15-13-25(12-14-5-7-24-8-6-14)18-4-2-1-3-17(15)18/h1-11,13,26-27H,12H2.
What are the key properties of 4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 384.39 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69003046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).