(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C29H26N2O5 — CID 108670930

About (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108670930) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108670930
• Molecular Formula: C29H26N2O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.18
• IUPAC Name: (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccc(OC(C)C)cc2)c1
• InChI: InChI=1S/C29H26N2O5/c1-17(2)36-20-13-11-18(12-14-20)26-25(27(32)23-16-30-24-10-5-4-9-22(23)24)28(33)29(34)31(26)19-7-6-8-21(15-19)35-3/h4-17,26,30,32H,1-3H3/b27-25-
• InChIKey: OPXIMJHYCUGLDQ-RFBIWTDZSA-N
• XLogP: 5.59
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.59
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 (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108670930) is (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccc(OC(C)C)cc2)c1.

What is the InChIKey of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is OPXIMJHYCUGLDQ-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-17(2)36-20-13-11-18(12-14-20)26-25(27(32)23-16-30-24-10-5-4-9-22(23)24)28(33)29(34)31(26)19-7-6-8-21(15-19)35-3/h4-17,26,30,32H,1-3H3/b27-25-.

What are the key properties of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 482.54 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108670930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).