(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

C29H26N4O4 — CID 46884242

About (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 46884242) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• PubChem CID: 46884242
• Molecular Formula: C29H26N4O4
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.20
• IUPAC Name: (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• SMILES: CN1CCN(C(=O)c2ccc(-c3ccnc4c3c(/C=C3\Oc5cccc(O)c5C3=O)cn4C)cc2)CC1
• InChI: InChI=1S/C29H26N4O4/c1-31-12-14-33(15-13-31)29(36)19-8-6-18(7-9-19)21-10-11-30-28-25(21)20(17-32(28)2)16-24-27(35)26-22(34)4-3-5-23(26)37-24/h3-11,16-17,34H,12-15H2,1-2H3/b24-16-
• InChIKey: HXANWSROTQADER-JLPGSUDCSA-N
• XLogP: 3.95
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	3.95
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 (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

The IUPAC name of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 46884242) is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

The canonical SMILES for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is CN1CCN(C(=O)c2ccc(-c3ccnc4c3c(/C=C3\Oc5cccc(O)c5C3=O)cn4C)cc2)CC1.

What is the InChIKey of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

The InChIKey is HXANWSROTQADER-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-31-12-14-33(15-13-31)29(36)19-8-6-18(7-9-19)21-10-11-30-28-25(21)20(17-32(28)2)16-24-27(35)26-22(34)4-3-5-23(26)37-24/h3-11,16-17,34H,12-15H2,1-2H3/b24-16-.

What are the key properties of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 494.55 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 46884242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).