1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea

C25H20N4O3 — CID 68987002

IUPAC1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea
SMILESCNC(=O)Nc1cccc2c1C(=O)C(=Cc1cn(C)c3nccc(-c4ccccc4)c13)O2
InChIInChI=1S/C25H20N4O3/c1-26-25(31)28-18-9-6-10-19-22(18)23(30)20(32-19)13-16-14-29(2)24-21(16)17(11-12-27-24)15-7-4-3-5-8-15/h3-14H,1-2H3,(H2,26,28,31)
InChIKeyOHMRIQYVXASDES-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.61
Rot. Bonds3

About 1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea

1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea (PubChem CID 68987002) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea
PubChem CID68987002
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea
SMILESCNC(=O)Nc1cccc2c1C(=O)C(=Cc1cn(C)c3nccc(-c4ccccc4)c13)O2
InChIInChI=1S/C25H20N4O3/c1-26-25(31)28-18-9-6-10-19-22(18)23(30)20(32-19)13-16-14-29(2)24-21(16)17(11-12-27-24)15-7-4-3-5-8-15/h3-14H,1-2H3,(H2,26,28,31)
InChIKeyOHMRIQYVXASDES-UHFFFAOYSA-N
XLogP4.61
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea
CID 69024399
1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 68986938
2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
CID 91449078
2-[[4-[3-[(dimethylamino)methyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one
CID 69023249
2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide
CID 46884285
1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028171
(2Z)-4,6-dihydroxy-2-[[1-methyl-4-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
CID 69025859
4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
CID 68988242
4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 67028526
(2Z)-4-hydroxy-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
CID 46884404
N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide
CID 69026802
[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate
CID 46185740

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea?
The IUPAC name of 1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea (CID 68987002) is 1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea.
What is the SMILES notation for 1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea?
The canonical SMILES for 1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea is CNC(=O)Nc1cccc2c1C(=O)C(=Cc1cn(C)c3nccc(-c4ccccc4)c13)O2.
What is the InChIKey of 1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea?
The InChIKey is OHMRIQYVXASDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-26-25(31)28-18-9-6-10-19-22(18)23(30)20(32-19)13-16-14-29(2)24-21(16)17(11-12-27-24)15-7-4-3-5-8-15/h3-14H,1-2H3,(H2,26,28,31).
What are the key properties of 1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea?
1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea has a molecular weight of 424.46 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea is sourced from PubChem (CID 68987002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).