methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

C30H26N2O6 — CID 1496621

About methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 1496621) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 1496621
• Molecular Formula: C30H26N2O6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.18
• IUPAC Name: methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C30H26N2O6/c1-37-22-13-11-19(12-14-22)27(33)25-26(18-7-9-20(10-8-18)30(36)38-2)32(29(35)28(25)34)16-15-21-17-31-24-6-4-3-5-23(21)24/h3-14,17,26,31,33H,15-16H2,1-2H3/t26-/m0/s1
• InChIKey: HVRCDEPNQMYEGZ-SANMLTNESA-N
• XLogP: 4.63
• TPSA: 108.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 1496621) is methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.

What is the InChIKey of methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is HVRCDEPNQMYEGZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H26N2O6/c1-37-22-13-11-19(12-14-22)27(33)25-26(18-7-9-20(10-8-18)30(36)38-2)32(29(35)28(25)34)16-15-21-17-31-24-6-4-3-5-23(21)24/h3-14,17,26,31,33H,15-16H2,1-2H3/t26-/m0/s1.

What are the key properties of methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 510.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 1496621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).