6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one

C27H31N3O4 — CID 67027800

About 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one

6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one (PubChem CID 67027800) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one.

Molecular Properties

• Compound Name: 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one
• PubChem CID: 67027800
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one
• SMILES: COc1ccc2c(c1)c(C=C1Oc3c(ccc(O)c3C)C1=O)c(C)n2CCN1CCN(C)CC1
• InChI: InChI=1S/C27H31N3O4/c1-17-24(31)8-6-20-26(32)25(34-27(17)20)16-21-18(2)30(14-13-29-11-9-28(3)10-12-29)23-7-5-19(33-4)15-22(21)23/h5-8,15-16,31H,9-14H2,1-4H3
• InChIKey: JACLLPFBGZMMFV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
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 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one?

The IUPAC name of 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one (CID 67027800) is 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one.

What is the SMILES notation for 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one?

The canonical SMILES for 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one is COc1ccc2c(c1)c(C=C1Oc3c(ccc(O)c3C)C1=O)c(C)n2CCN1CCN(C)CC1.

What is the InChIKey of 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one?

The InChIKey is JACLLPFBGZMMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17-24(31)8-6-20-26(32)25(34-27(17)20)16-21-18(2)30(14-13-29-11-9-28(3)10-12-29)23-7-5-19(33-4)15-22(21)23/h5-8,15-16,31H,9-14H2,1-4H3.

What are the key properties of 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one?

6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one has a molecular weight of 461.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one is sourced from PubChem (CID 67027800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).