1-[(2Z)-2-[[6-fluoro-5,7-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

C27H26FN5O5 — CID 58004568

About 1-[(2Z)-2-[[6-fluoro-5,7-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

1-[(2Z)-2-[[6-fluoro-5,7-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (PubChem CID 58004568) has the molecular formula C27H26FN5O5 and a molecular weight of 519.53 g/mol. Its IUPAC name is 1-[(2Z)-2-[[6-fluoro-5,7-dimethoxy-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-[[6-fluoro-5,7-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• PubChem CID: 58004568
• Molecular Formula: C27H26FN5O5
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.19
• IUPAC Name: 1-[(2Z)-2-[[6-fluoro-5,7-dimethoxy-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(OC)c(F)c(OC)cc13)O2
• InChI: InChI=1S/C27H26FN5O5/c1-12-21(13(2)33(4)32-12)23-15(16-10-19(36-5)22(28)26(37-6)24(16)31-23)11-20-25(34)17-9-14(30-27(35)29-3)7-8-18(17)38-20/h7-11,31H,1-6H3,(H2,29,30,35)/b20-11-
• InChIKey: WVVVMLLQKFPMNH-JAIQZWGSSA-N
• XLogP: 4.71
• TPSA: 119.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[6-fluoro-5,7-dimethoxy-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-[[6-fluoro-5,7-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (CID 58004568) is 1-[(2Z)-2-[[6-fluoro-5,7-dimethoxy-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-[[6-fluoro-5,7-dimethoxy-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-[[6-fluoro-5,7-dimethoxy-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(OC)c(F)c(OC)cc13)O2.

What is the InChIKey of 1-[(2Z)-2-[[6-fluoro-5,7-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The InChIKey is WVVVMLLQKFPMNH-JAIQZWGSSA-N. The full InChI is InChI=1S/C27H26FN5O5/c1-12-21(13(2)33(4)32-12)23-15(16-10-19(36-5)22(28)26(37-6)24(16)31-23)11-20-25(34)17-9-14(30-27(35)29-3)7-8-18(17)38-20/h7-11,31H,1-6H3,(H2,29,30,35)/b20-11-.

What are the key properties of 1-[(2Z)-2-[[6-fluoro-5,7-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

1-[(2Z)-2-[[6-fluoro-5,7-dimethoxy-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 519.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2Z)-2-[[6-fluoro-5,7-dimethoxy-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 58004568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).