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

C28H30N6O4 — CID 67028199

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

1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (PubChem CID 67028199) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• PubChem CID: 67028199
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: 1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1c(C#N)n(CCN3CCN(C)CC3)c3ccc(OC)cc13)O2
• InChI: InChI=1S/C28H30N6O4/c1-30-28(36)31-18-4-7-25-22(14-18)27(35)26(38-25)16-21-20-15-19(37-3)5-6-23(20)34(24(21)17-29)13-12-33-10-8-32(2)9-11-33/h4-7,14-16H,8-13H2,1-3H3,(H2,30,31,36)
• InChIKey: LILIZFZBTBKWDM-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 111.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The IUPAC name of 1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (CID 67028199) is 1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

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

The canonical SMILES for 1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1c(C#N)n(CCN3CCN(C)CC3)c3ccc(OC)cc13)O2.

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

The InChIKey is LILIZFZBTBKWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-30-28(36)31-18-4-7-25-22(14-18)27(35)26(38-25)16-21-20-15-19(37-3)5-6-23(20)34(24(21)17-29)13-12-33-10-8-32(2)9-11-33/h4-7,14-16H,8-13H2,1-3H3,(H2,30,31,36).

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

1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 514.59 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 67028199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).