1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea

C25H20N4O4 — CID 69024399

IUPAC1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)cc1
InChIInChI=1S/C25H20N4O4/c1-26-25(32)28-16-8-6-14(7-9-16)17-10-11-27-24-21(17)15(13-29(24)2)12-20-23(31)22-18(30)4-3-5-19(22)33-20/h3-13,30H,1-2H3,(H2,26,28,32)/b20-12-
InChIKeyRHWSQBPPOVIVMD-NDENLUEZSA-N
MW440.46 g/mol
LogP4.31
Rot. Bonds3

About 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea

1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea (PubChem CID 69024399) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea
PubChem CID69024399
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)cc1
InChIInChI=1S/C25H20N4O4/c1-26-25(32)28-16-8-6-14(7-9-16)17-10-11-27-24-21(17)15(13-29(24)2)12-20-23(31)22-18(30)4-3-5-19(22)33-20/h3-13,30H,1-2H3,(H2,26,28,32)/b20-12-
InChIKeyRHWSQBPPOVIVMD-NDENLUEZSA-N
XLogP4.31
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea with MolForge

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Related Compounds

1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea
CID 68987002
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-[[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
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
(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
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
(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
1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028171
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)-4-hydroxy-2-[[1-methyl-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
CID 69023710
1-[2-[[4-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
CID 68984669

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea?
The IUPAC name of 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) is 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)cc1.
What is the InChIKey of 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea?
The InChIKey is RHWSQBPPOVIVMD-NDENLUEZSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-26-25(32)28-16-8-6-14(7-9-16)17-10-11-27-24-21(17)15(13-29(24)2)12-20-23(31)22-18(30)4-3-5-19(22)33-20/h3-13,30H,1-2H3,(H2,26,28,32)/b20-12-.
What are the key properties of 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea?
1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea has a molecular weight of 440.46 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea is sourced from PubChem (CID 69024399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).