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

C24H26N4O4 — CID 44540546

IUPAC(2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
SMILESCN1CCN(CCCn2cc(/C=C3/Oc4cc(O)cc(O)c4C3=O)c3cccnc32)CC1
InChIInChI=1S/C24H26N4O4/c1-26-8-10-27(11-9-26)6-3-7-28-15-16(18-4-2-5-25-24(18)28)12-21-23(31)22-19(30)13-17(29)14-20(22)32-21/h2,4-5,12-15,29-30H,3,6-11H2,1H3/b21-12+
InChIKeyNFIYOAIFNQMVFB-CIAFOILYSA-N
MW434.50 g/mol
LogP2.70
Rot. Bonds5

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

(2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 44540546) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID44540546
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
SMILESCN1CCN(CCCn2cc(/C=C3/Oc4cc(O)cc(O)c4C3=O)c3cccnc32)CC1
InChIInChI=1S/C24H26N4O4/c1-26-8-10-27(11-9-26)6-3-7-28-15-16(18-4-2-5-25-24(18)28)12-21-23(31)22-19(30)13-17(29)14-20(22)32-21/h2,4-5,12-15,29-30H,3,6-11H2,1H3/b21-12+
InChIKeyNFIYOAIFNQMVFB-CIAFOILYSA-N
XLogP2.70
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
CID 69026945
(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
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
1-[3-(dimethylamino)propyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 114526130
(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002656
(2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69006599
(2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 162653346
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
(2Z)-4,6-dihydroxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 90676895
2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 67028348
(2Z)-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 162674095

Frequently Asked Questions

What is the IUPAC name of (2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (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) is (2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is CN1CCN(CCCn2cc(/C=C3/Oc4cc(O)cc(O)c4C3=O)c3cccnc32)CC1.
What is the InChIKey of (2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is NFIYOAIFNQMVFB-CIAFOILYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-26-8-10-27(11-9-26)6-3-7-28-15-16(18-4-2-5-25-24(18)28)12-21-23(31)22-19(30)13-17(29)14-20(22)32-21/h2,4-5,12-15,29-30H,3,6-11H2,1H3/b21-12+.
What are the key properties of (2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
(2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 434.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 44540546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).