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

C32H37N7O4 — CID 69004409

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

[2-[[5-methoxy-1-(2-piperazin-1-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea (PubChem CID 69004409) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is [2-[[5-methoxy-1-(2-piperazin-1-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea.

Molecular Properties

• Compound Name: [2-[[5-methoxy-1-(2-piperazin-1-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea
• PubChem CID: 69004409
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: [2-[[5-methoxy-1-(2-piperazin-1-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea
• SMILES: COc1ccc2c(c1)c(C=C1Oc3ccc(CNC(N)=O)cc3C1=O)c(-c1c(C)nn(C)c1C)n2CCN1CCNCC1
• InChI: InChI=1S/C32H37N7O4/c1-19-29(20(2)37(3)36-19)30-24(17-28-31(40)25-15-21(18-35-32(33)41)5-8-27(25)43-28)23-16-22(42-4)6-7-26(23)39(30)14-13-38-11-9-34-10-12-38/h5-8,15-17,34H,9-14,18H2,1-4H3,(H3,33,35,41)
• InChIKey: KJFLSNDNDNNWNA-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[5-methoxy-1-(2-piperazin-1-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea (CID 69004409) is [2-[[5-methoxy-1-(2-piperazin-1-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea.

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

The canonical SMILES for [2-[[5-methoxy-1-(2-piperazin-1-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea is COc1ccc2c(c1)c(C=C1Oc3ccc(CNC(N)=O)cc3C1=O)c(-c1c(C)nn(C)c1C)n2CCN1CCNCC1.

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

The InChIKey is KJFLSNDNDNNWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-19-29(20(2)37(3)36-19)30-24(17-28-31(40)25-15-21(18-35-32(33)41)5-8-27(25)43-28)23-16-22(42-4)6-7-26(23)39(30)14-13-38-11-9-34-10-12-38/h5-8,15-17,34H,9-14,18H2,1-4H3,(H3,33,35,41).

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

[2-[[5-methoxy-1-(2-piperazin-1-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea has a molecular weight of 583.69 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-methoxy-1-(2-piperazin-1-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea is sourced from PubChem (CID 69004409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).