(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C29H21N3O3 — CID 108604287

About (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108604287) has the molecular formula C29H21N3O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108604287
• Molecular Formula: C29H21N3O3
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.16
• IUPAC Name: (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2cccnc2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1cccc2ccccc12
• InChI: InChI=1S/C29H21N3O3/c33-27(22-12-5-9-19-8-1-2-10-20(19)22)25-26(23-16-31-24-13-4-3-11-21(23)24)32(29(35)28(25)34)17-18-7-6-14-30-15-18/h1-16,26,31,33H,17H2/b27-25+
• InChIKey: VLIPCZVKOYSKNR-IMVLJIQESA-N
• XLogP: 5.34
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108604287) is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1cccc2ccccc12.

What is the InChIKey of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is VLIPCZVKOYSKNR-IMVLJIQESA-N. The full InChI is InChI=1S/C29H21N3O3/c33-27(22-12-5-9-19-8-1-2-10-20(19)22)25-26(23-16-31-24-13-4-3-11-21(23)24)32(29(35)28(25)34)17-18-7-6-14-30-15-18/h1-16,26,31,33H,17H2/b27-25+.

What are the key properties of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 459.51 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).