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

C29H33N5O5 — CID 46884282

About (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidin-1-yl]-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]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 46884282) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidin-1-yl]-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]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• PubChem CID: 46884282
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
• SMILES: Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CCN(CCO)CC4)CC3)ccnc21
• InChI: InChI=1S/C29H33N5O5/c1-31-18-20(17-24-27(37)26-22(36)3-2-4-23(26)39-24)25-21(5-8-30-28(25)31)33-9-6-19(7-10-33)29(38)34-13-11-32(12-14-34)15-16-35/h2-5,8,17-19,35-36H,6-7,9-16H2,1H3/b24-17-
• InChIKey: LRWLSMIVBWZTPN-ULJHMMPZSA-N
• XLogP: 2.25
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]piperidin-1-yl]-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]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 46884282) is (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidin-1-yl]-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]piperidin-1-yl]-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]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CCN(CCO)CC4)CC3)ccnc21.

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

The InChIKey is LRWLSMIVBWZTPN-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-31-18-20(17-24-27(37)26-22(36)3-2-4-23(26)39-24)25-21(5-8-30-28(25)31)33-9-6-19(7-10-33)29(38)34-13-11-32(12-14-34)15-16-35/h2-5,8,17-19,35-36H,6-7,9-16H2,1H3/b24-17-.

What are the key properties of (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidin-1-yl]-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]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 531.61 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-hydroxy-2-[[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 46884282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).