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

C26H25N5O4 — CID 46891423

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

1-[(2E)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (PubChem CID 46891423) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 1-[(2E)-2-[[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-[(2E)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• PubChem CID: 46891423
• Molecular Formula: C26H25N5O4
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.19
• IUPAC Name: 1-[(2E)-2-[[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]c3ccc(OC)cc13)O2
• InChI: InChI=1S/C26H25N5O4/c1-13-23(14(2)31(4)30-13)24-18(17-11-16(34-5)7-8-20(17)29-24)12-22-25(32)19-10-15(28-26(33)27-3)6-9-21(19)35-22/h6-12,29H,1-5H3,(H2,27,28,33)/b22-12+
• InChIKey: NVVYGAOHSAGFRS-WSDLNYQXSA-N
• XLogP: 4.56
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	4.56
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-[(2E)-2-[[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-[(2E)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (CID 46891423) is 1-[(2E)-2-[[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-[(2E)-2-[[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-[(2E)-2-[[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]c3ccc(OC)cc13)O2.

What is the InChIKey of 1-[(2E)-2-[[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 NVVYGAOHSAGFRS-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-13-23(14(2)31(4)30-13)24-18(17-11-16(34-5)7-8-20(17)29-24)12-22-25(32)19-10-15(28-26(33)27-3)6-9-21(19)35-22/h6-12,29H,1-5H3,(H2,27,28,33)/b22-12+.

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

1-[(2E)-2-[[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 471.52 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2E)-2-[[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 46891423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).