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

C29H24N2O5 — CID 90036327

IUPACmethyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H24N2O5/c1-36-29(35)20-13-11-18(12-14-20)25-24(26(32)19-7-3-2-4-8-19)27(33)28(34)31(25)16-15-21-17-30-23-10-6-5-9-22(21)23/h2-14,17,25,30,32H,15-16H2,1H3/b26-24+
InChIKeyXIINYSYJXFVFPS-SHHOIMCASA-N
MW480.52 g/mol
LogP4.62
Rot. Bonds6

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

methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 90036327) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID90036327
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Namemethyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H24N2O5/c1-36-29(35)20-13-11-18(12-14-20)25-24(26(32)19-7-3-2-4-8-19)27(33)28(34)31(25)16-15-21-17-30-23-10-6-5-9-22(21)23/h2-14,17,25,30,32H,15-16H2,1H3/b26-24+
InChIKeyXIINYSYJXFVFPS-SHHOIMCASA-N
XLogP4.62
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 90036327) is methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is XIINYSYJXFVFPS-SHHOIMCASA-N. The full InChI is InChI=1S/C29H24N2O5/c1-36-29(35)20-13-11-18(12-14-20)25-24(26(32)19-7-3-2-4-8-19)27(33)28(34)31(25)16-15-21-17-30-23-10-6-5-9-22(21)23/h2-14,17,25,30,32H,15-16H2,1H3/b26-24+.
What are the key properties of methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 480.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 90036327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).