1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

C26H24FN5O4 — CID 58004680

About 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (PubChem CID 58004680) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• PubChem CID: 58004680
• Molecular Formula: C26H24FN5O4
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.18
• IUPAC Name: 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c(-c3c(C)nn(C)c3C)[nH]c3c(F)cc(OC)cc13)O2
• InChI: InChI=1S/C26H24FN5O4/c1-12-22(13(2)32(4)31-12)24-17(16-9-15(35-5)10-19(27)23(16)30-24)11-21-25(33)18-8-14(29-26(34)28-3)6-7-20(18)36-21/h6-11,30H,1-5H3,(H2,28,29,34)/b21-11-
• InChIKey: QVKXSOFEMBBXIZ-NHDPSOOVSA-N
• XLogP: 4.70
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The IUPAC name of 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (CID 58004680) is 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

What is the SMILES notation for 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The canonical SMILES for 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c(-c3c(C)nn(C)c3C)[nH]c3c(F)cc(OC)cc13)O2.

What is the InChIKey of 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The InChIKey is QVKXSOFEMBBXIZ-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-12-22(13(2)32(4)31-12)24-17(16-9-15(35-5)10-19(27)23(16)30-24)11-21-25(33)18-8-14(29-26(34)28-3)6-7-20(18)36-21/h6-11,30H,1-5H3,(H2,28,29,34)/b21-11-.

What are the key properties of 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 489.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2Z)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 58004680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).