(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

C22H22N4O4 — CID 44540644

IUPAC(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
SMILESCN1CCN(c2ccnc3c2c(/C=C2\Oc4cc(O)cc(O)c4C2=O)cn3C)CC1
InChIInChI=1S/C22H22N4O4/c1-24-5-7-26(8-6-24)15-3-4-23-22-19(15)13(12-25(22)2)9-18-21(29)20-16(28)10-14(27)11-17(20)30-18/h3-4,9-12,27-28H,5-8H2,1-2H3/b18-9-
InChIKeyRLZIWQDVHJTWEF-NVMNQCDNSA-N
MW406.44 g/mol
LogP2.35
Rot. Bonds2

About (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 44540644) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID44540644
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
SMILESCN1CCN(c2ccnc3c2c(/C=C2\Oc4cc(O)cc(O)c4C2=O)cn3C)CC1
InChIInChI=1S/C22H22N4O4/c1-24-5-7-26(8-6-24)15-3-4-23-22-19(15)13(12-25(22)2)9-18-21(29)20-16(28)10-14(27)11-17(20)30-18/h3-4,9-12,27-28H,5-8H2,1-2H3/b18-9-
InChIKeyRLZIWQDVHJTWEF-NVMNQCDNSA-N
XLogP2.35
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-2-((1-methyl-4-(4-(morpholine-4-carbonyl)piperidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 44539683
1-(3-((4-hydroxy-3-oxobenzofuran-2(3H)-ylidene)methyl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 44539684
4,6-dihydroxy-2-((1-methyl-4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 44540543
4-hydroxy-2-((1-methyl-4-(4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 46830277
4-(3-((4-hydroxy-3-oxobenzofuran-2(3H)-ylidene)methyl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N,N-dimethylbenzamide
CID 46884157
(Z)-4-hydroxy-2-((1-methyl-4-(4-(morpholine-4-carbonyl)phenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 46884158
(2Z)-4-hydroxy-2-({1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]oct-3-ylcarbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methylidene)-1-benzofuran-3(2H)-one
CID 46884203
2-((4-(4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)-4-hydroxybenzofuran-3(2H)-one
CID 46884204
4-hydroxy-2-((1-methyl-4-(4-(4-methylpiperazine-1-carbonyl)phenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 46884242
4-hydroxy-2-((4-(4-(4-(2-hydroxyethyl)piperazine-1-carbonyl)phenyl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 46884243
4-hydroxy-2-((4-(4-(4-(2-hydroxyethyl)piperazine-1-carbonyl)piperidin-1-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 46884282
1-(3-((4-hydroxy-3-oxobenzofuran-2(3H)-ylidene)methyl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide
CID 46884353

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 44540644) is (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is CN1CCN(c2ccnc3c2c(/C=C2\Oc4cc(O)cc(O)c4C2=O)cn3C)CC1.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is RLZIWQDVHJTWEF-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-24-5-7-26(8-6-24)15-3-4-23-22-19(15)13(12-25(22)2)9-18-21(29)20-16(28)10-14(27)11-17(20)30-18/h3-4,9-12,27-28H,5-8H2,1-2H3/b18-9-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 406.44 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 44540644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).