(2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

C30H28N4O5 — CID 46884243

About (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 46884243) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• PubChem CID: 46884243
• Molecular Formula: C30H28N4O5
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.21
• IUPAC Name: (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• SMILES: Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCN(CCO)CC4)cc3)ccnc21
• InChI: InChI=1S/C30H28N4O5/c1-32-18-21(17-25-28(37)27-23(36)3-2-4-24(27)39-25)26-22(9-10-31-29(26)32)19-5-7-20(8-6-19)30(38)34-13-11-33(12-14-34)15-16-35/h2-10,17-18,35-36H,11-16H2,1H3/b25-17-
• InChIKey: ODKUJMMJYPRCMG-UQQQWYQISA-N
• XLogP: 3.31
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	3.31
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 (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?

The IUPAC name of (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 46884243) is (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.

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

The canonical SMILES for (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCN(CCO)CC4)cc3)ccnc21.

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

The InChIKey is ODKUJMMJYPRCMG-UQQQWYQISA-N. The full InChI is InChI=1S/C30H28N4O5/c1-32-18-21(17-25-28(37)27-23(36)3-2-4-24(27)39-25)26-22(9-10-31-29(26)32)19-5-7-20(8-6-19)30(38)34-13-11-33(12-14-34)15-16-35/h2-10,17-18,35-36H,11-16H2,1H3/b25-17-.

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

(2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 524.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 46884243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).