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

C30H29N3O4 — CID 108604266

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

(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108604266) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108604266
• Molecular Formula: C30H29N3O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.22
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2c[nH]c3ccccc23)cc1C(C)C
• InChI: InChI=1S/C30H29N3O4/c1-17(2)21-13-22(18(3)12-25(21)37-4)28(34)26-27(23-15-32-24-10-6-5-9-20(23)24)33(30(36)29(26)35)16-19-8-7-11-31-14-19/h5-15,17,27,32,34H,16H2,1-4H3/b28-26+
• InChIKey: XRGVWCHIINLUFB-BYCLXTJYSA-N
• XLogP: 5.63
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108604266) is (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2c[nH]c3ccccc23)cc1C(C)C.

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

The InChIKey is XRGVWCHIINLUFB-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-17(2)21-13-22(18(3)12-25(21)37-4)28(34)26-27(23-15-32-24-10-6-5-9-20(23)24)33(30(36)29(26)35)16-19-8-7-11-31-14-19/h5-15,17,27,32,34H,16H2,1-4H3/b28-26+.

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

(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 495.58 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).