1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

C29H35N5O4 — CID 67028197

About 1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (PubChem CID 67028197) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• PubChem CID: 67028197
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1c(C)n(CCCN3CCN(C)CC3)c3ccc(OC)cc13)O2
• InChI: InChI=1S/C29H35N5O4/c1-19-22(18-27-28(35)24-16-20(31-29(36)30-2)6-9-26(24)38-27)23-17-21(37-4)7-8-25(23)34(19)11-5-10-33-14-12-32(3)13-15-33/h6-9,16-18H,5,10-15H2,1-4H3,(H2,30,31,36)
• InChIKey: QFIKNDVSLRALKF-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 88.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
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-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The IUPAC name of 1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (CID 67028197) is 1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

What is the SMILES notation for 1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The canonical SMILES for 1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1c(C)n(CCCN3CCN(C)CC3)c3ccc(OC)cc13)O2.

What is the InChIKey of 1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The InChIKey is QFIKNDVSLRALKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-19-22(18-27-28(35)24-16-20(31-29(36)30-2)6-9-26(24)38-27)23-17-21(37-4)7-8-25(23)34(19)11-5-10-33-14-12-32(3)13-15-33/h6-9,16-18H,5,10-15H2,1-4H3,(H2,30,31,36).

What are the key properties of 1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 517.63 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 67028197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).