1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea

C25H20N4O3 — CID 68986938

IUPAC1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
SMILESCNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1cn(C)c3nccc(-c4ccccc4)c13)O2
InChIInChI=1S/C25H20N4O3/c1-26-25(31)28-17-8-9-20-19(13-17)23(30)21(32-20)12-16-14-29(2)24-22(16)18(10-11-27-24)15-6-4-3-5-7-15/h3-14H,1-2H3,(H2,26,28,31)
InChIKeyPVSQHIZSVDWRED-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-5-yl]urea

1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea (PubChem CID 68986938) 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-5-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
PubChem CID68986938
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-5-yl]urea
SMILESCNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1cn(C)c3nccc(-c4ccccc4)c13)O2
InChIInChI=1S/C25H20N4O3/c1-26-25(31)28-17-8-9-20-19(13-17)23(30)21(32-20)12-16-14-29(2)24-22(16)18(10-11-27-24)15-6-4-3-5-7-15/h3-14H,1-2H3,(H2,26,28,31)
InChIKeyPVSQHIZSVDWRED-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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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-5-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-5-yl]urea (CID 68986938) is 1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-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-5-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-5-yl]urea is CNC(=O)Nc1ccc2c(c1)C(=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-5-yl]urea?
The InChIKey is PVSQHIZSVDWRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-26-25(31)28-17-8-9-20-19(13-17)23(30)21(32-20)12-16-14-29(2)24-22(16)18(10-11-27-24)15-6-4-3-5-7-15/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-5-yl]urea?
1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-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-5-yl]urea is sourced from PubChem (CID 68986938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).