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

C30H25FN6O4 — CID 46891469

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

1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (PubChem CID 46891469) has the molecular formula C30H25FN6O4 and a molecular weight of 552.57 g/mol. Its IUPAC name is 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
• PubChem CID: 46891469
• Molecular Formula: C30H25FN6O4
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.19
• IUPAC Name: 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
• SMILES: COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5cccnc5)cc4C3=O)c2c1
• InChI: InChI=1S/C30H25FN6O4/c1-15-26(16(2)37(3)36-15)28-21(20-11-19(40-4)12-23(31)27(20)35-28)13-25-29(38)22-10-17(7-8-24(22)41-25)33-30(39)34-18-6-5-9-32-14-18/h5-14,35H,1-4H3,(H2,33,34,39)/b25-13+
• InChIKey: JWALCFOAEPZSCR-DHRITJCHSA-N
• XLogP: 5.99
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	5.99
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-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?

The IUPAC name of 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (CID 46891469) is 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

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

The canonical SMILES for 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5cccnc5)cc4C3=O)c2c1.

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

The InChIKey is JWALCFOAEPZSCR-DHRITJCHSA-N. The full InChI is InChI=1S/C30H25FN6O4/c1-15-26(16(2)37(3)36-15)28-21(20-11-19(40-4)12-23(31)27(20)35-28)13-25-29(38)22-10-17(7-8-24(22)41-25)33-30(39)34-18-6-5-9-32-14-18/h5-14,35H,1-4H3,(H2,33,34,39)/b25-13+.

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

1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea has a molecular weight of 552.57 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46891469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).