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

C22H17N3O5 — CID 69002985

IUPAC(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2[nH]c(-c3cnn(C)c3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIInChI=1S/C22H17N3O5/c1-25-10-11(9-23-25)21-15(14-7-13(29-2)3-4-16(14)24-21)8-19-22(28)20-17(27)5-12(26)6-18(20)30-19/h3-10,24,26-27H,1-2H3/b19-8-
InChIKeyUMUWZRGNXPTGGK-UWVJOHFNSA-N
MW403.39 g/mol
LogP3.60
Rot. Bonds3

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

(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69002985) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID69002985
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2[nH]c(-c3cnn(C)c3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIInChI=1S/C22H17N3O5/c1-25-10-11(9-23-25)21-15(14-7-13(29-2)3-4-16(14)24-21)8-19-22(28)20-17(27)5-12(26)6-18(20)30-19/h3-10,24,26-27H,1-2H3/b19-8-
InChIKeyUMUWZRGNXPTGGK-UWVJOHFNSA-N
XLogP3.60
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002656
(2Z)-2-[[2-(4-fluorophenyl)-1H-indol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 44554910
(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
(2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 69001293
2-[(5-fluoro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 67027755
(2Z)-4,6-dihydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 46838130
(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 139359988
(2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane
CID 143915156
(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002014
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 46885600
2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 67028077

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one (CID 69002985) is (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one is COc1ccc2[nH]c(-c3cnn(C)c3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is UMUWZRGNXPTGGK-UWVJOHFNSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-25-10-11(9-23-25)21-15(14-7-13(29-2)3-4-16(14)24-21)8-19-22(28)20-17(27)5-12(26)6-18(20)30-19/h3-10,24,26-27H,1-2H3/b19-8-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 403.39 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69002985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).