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

C24H23N3O6 — CID 69002656

IUPAC(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2[nH]c(C(=O)N3CCN(C)CC3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIInChI=1S/C24H23N3O6/c1-26-5-7-27(8-6-26)24(31)22-16(15-11-14(32-2)3-4-17(15)25-22)12-20-23(30)21-18(29)9-13(28)10-19(21)33-20/h3-4,9-12,25,28-29H,5-8H2,1-2H3/b20-12-
InChIKeyQGAVZXASWJAOHI-NDENLUEZSA-N
MW449.46 g/mol
LogP2.59
Rot. Bonds3

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

(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69002656) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID69002656
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2[nH]c(C(=O)N3CCN(C)CC3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIInChI=1S/C24H23N3O6/c1-26-5-7-27(8-6-26)24(31)22-16(15-11-14(32-2)3-4-17(15)25-22)12-20-23(30)21-18(29)9-13(28)10-19(21)33-20/h3-4,9-12,25,28-29H,5-8H2,1-2H3/b20-12-
InChIKeyQGAVZXASWJAOHI-NDENLUEZSA-N
XLogP2.59
TPSA115.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.59
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

(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002985
(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-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002913
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
(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
3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide
CID 67028188
(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 139359988
1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028033
1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 58004638
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
CID 44554058

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one (CID 69002656) is (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one is COc1ccc2[nH]c(C(=O)N3CCN(C)CC3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is QGAVZXASWJAOHI-NDENLUEZSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-26-5-7-27(8-6-26)24(31)22-16(15-11-14(32-2)3-4-17(15)25-22)12-20-23(30)21-18(29)9-13(28)10-19(21)33-20/h3-4,9-12,25,28-29H,5-8H2,1-2H3/b20-12-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 449.46 g/mol, XLogP of 2.59, 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-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69002656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).