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

C29H24N2O6 — CID 73335993

IUPACmethyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccc(O)c3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H24N2O6/c1-37-29(36)18-11-9-17(10-12-18)25-24(26(33)19-5-4-6-21(32)15-19)27(34)28(35)31(25)14-13-20-16-30-23-8-3-2-7-22(20)23/h2-12,15-16,25,30,32-33H,13-14H2,1H3/b26-24+
InChIKeyFWYXGPWRESWFSF-SHHOIMCASA-N
MW496.52 g/mol
LogP4.32
Rot. Bonds6

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

methyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 73335993) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID73335993
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Namemethyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccc(O)c3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H24N2O6/c1-37-29(36)18-11-9-17(10-12-18)25-24(26(33)19-5-4-6-21(32)15-19)27(34)28(35)31(25)14-13-20-16-30-23-8-3-2-7-22(20)23/h2-12,15-16,25,30,32-33H,13-14H2,1H3/b26-24+
InChIKeyFWYXGPWRESWFSF-SHHOIMCASA-N
XLogP4.32
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5311080
CID 5311080
CID 11629355
CID 11629355
CID 5329136
CID 5329136
CID 5329143
CID 5329143
CID 5329144
CID 5329144
CID 5329145
CID 5329145
CID 10309409
CID 10309409
CID 24768352
CID 24768352
CID 44583375
CID 44583375
CID 44583376
CID 44583376
CID 44583386
CID 44583386
CID 11441783
CID 11441783

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 73335993) is methyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)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-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3cccc(O)c3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is FWYXGPWRESWFSF-SHHOIMCASA-N. The full InChI is InChI=1S/C29H24N2O6/c1-37-29(36)18-11-9-17(10-12-18)25-24(26(33)19-5-4-6-21(32)15-19)27(34)28(35)31(25)14-13-20-16-30-23-8-3-2-7-22(20)23/h2-12,15-16,25,30,32-33H,13-14H2,1H3/b26-24+.
What are the key properties of methyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 496.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 73335993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).