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

C29H20N2O4 — CID 69006599

IUPAC(2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2c(-c3ccccc3)n(Cc3ccncc3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIInChI=1S/C29H20N2O4/c32-20-14-24(33)27-25(15-20)35-26(29(27)34)16-22-21-8-4-5-9-23(21)31(17-18-10-12-30-13-11-18)28(22)19-6-2-1-3-7-19/h1-16,32-33H,17H2/b26-16-
InChIKeyMMMHSTKNBOWMSU-QQXSKIMKSA-N
MW460.49 g/mol
LogP5.78
Rot. Bonds4

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

(2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69006599) has the molecular formula C29H20N2O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID69006599
Molecular FormulaC29H20N2O4
Molecular Weight460.49 g/mol
Exact Mass460.14
IUPAC Name(2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2c(-c3ccccc3)n(Cc3ccncc3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIInChI=1S/C29H20N2O4/c32-20-14-24(33)27-25(15-20)35-26(29(27)34)16-22-21-8-4-5-9-23(21)31(17-18-10-12-30-13-11-18)28(22)19-6-2-1-3-7-19/h1-16,32-33H,17H2/b26-16-
InChIKeyMMMHSTKNBOWMSU-QQXSKIMKSA-N
XLogP5.78
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one with MolForge

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Related Compounds

2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 67028348
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 46885600
4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69003046
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
CID 59228815
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-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002913
(2Z)-2-[[2-(4-fluorophenyl)-1H-indol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 44554910
4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 67028526
2-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxy-2-(1-methylpyrazol-4-yl)indol-1-yl]-N,N-dimethylacetamide
CID 67028397
5,7-dibenzylindolo[2,3-b]carbazole-6,12-dione
CID 101168915
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 69003359

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one (CID 69006599) is (2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2c(-c3ccccc3)n(Cc3ccncc3)c3ccccc23)Oc2cc(O)cc(O)c21.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is MMMHSTKNBOWMSU-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H20N2O4/c32-20-14-24(33)27-25(15-20)35-26(29(27)34)16-22-21-8-4-5-9-23(21)31(17-18-10-12-30-13-11-18)28(22)19-6-2-1-3-7-19/h1-16,32-33H,17H2/b26-16-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 460.49 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69006599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).