(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one

C29H29N5O5 — CID 69002913

About (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69002913) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one
• PubChem CID: 69002913
• Molecular Formula: C29H29N5O5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one
• SMILES: COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(-c1cncnc1)n2CCN1CCN(C)CC1
• InChI: InChI=1S/C29H29N5O5/c1-32-5-7-33(8-6-32)9-10-34-23-4-3-20(38-2)13-21(23)22(28(34)18-15-30-17-31-16-18)14-26-29(37)27-24(36)11-19(35)12-25(27)39-26/h3-4,11-17,35-36H,5-10H2,1-2H3/b26-14-
• InChIKey: QGQWHFXEQXFMIL-WGARJPEWSA-N
• XLogP: 3.38
• TPSA: 113.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one?

The IUPAC name of (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one (CID 69002913) is (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one?

The canonical SMILES for (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one is COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(-c1cncnc1)n2CCN1CCN(C)CC1.

What is the InChIKey of (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one?

The InChIKey is QGQWHFXEQXFMIL-WGARJPEWSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-32-5-7-33(8-6-32)9-10-34-23-4-3-20(38-2)13-21(23)22(28(34)18-15-30-17-31-16-18)14-26-29(37)27-24(36)11-19(35)12-25(27)39-26/h3-4,11-17,35-36H,5-10H2,1-2H3/b26-14-.

What are the key properties of (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one?

(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 527.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69002913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).