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

C25H25N5O4 — CID 67574724

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

1-[(2Z)-2-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (PubChem CID 67574724) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[(2Z)-2-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[(2Z)-2-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• PubChem CID: 67574724
• Molecular Formula: C25H25N5O4
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.19
• IUPAC Name: 1-[(2Z)-2-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c(C3CN(C)N=C3C)[nH]c3ccc(OC)cc13)O2
• InChI: InChI=1S/C25H25N5O4/c1-13-19(12-30(3)29-13)23-17(16-10-15(33-4)6-7-20(16)28-23)11-22-24(31)18-9-14(27-25(32)26-2)5-8-21(18)34-22/h5-11,19,28H,12H2,1-4H3,(H2,26,27,32)/b22-11-
• InChIKey: IXBXAMGBOODQAX-JJFYIABZSA-N
• XLogP: 3.95
• TPSA: 108.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	3.95
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-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The IUPAC name of 1-[(2Z)-2-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (CID 67574724) is 1-[(2Z)-2-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

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

The canonical SMILES for 1-[(2Z)-2-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c(C3CN(C)N=C3C)[nH]c3ccc(OC)cc13)O2.

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

The InChIKey is IXBXAMGBOODQAX-JJFYIABZSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-13-19(12-30(3)29-13)23-17(16-10-15(33-4)6-7-20(16)28-23)11-22-24(31)18-9-14(27-25(32)26-2)5-8-21(18)34-22/h5-11,19,28H,12H2,1-4H3,(H2,26,27,32)/b22-11-.

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

1-[(2Z)-2-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 459.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2Z)-2-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 67574724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).