methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

C29H25N3O5 — CID 72793855

IUPACmethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1
InChIInChI=1S/C29H25N3O5/c1-17-5-10-22-20(16-31-23(22)14-17)11-13-32-25(18-6-8-19(9-7-18)29(36)37-2)24(27(34)28(32)35)26(33)21-4-3-12-30-15-21/h3-10,12,14-16,25,31,33H,11,13H2,1-2H3/b26-24+
InChIKeyIIRQQBLVZVMGNG-SHHOIMCASA-N
MW495.54 g/mol
LogP4.32
Rot. Bonds6

About methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 72793855) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID72793855
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Namemethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1
InChIInChI=1S/C29H25N3O5/c1-17-5-10-22-20(16-31-23(22)14-17)11-13-32-25(18-6-8-19(9-7-18)29(36)37-2)24(27(34)28(32)35)26(33)21-4-3-12-30-15-21/h3-10,12,14-16,25,31,33H,11,13H2,1-2H3/b26-24+
InChIKeyIIRQQBLVZVMGNG-SHHOIMCASA-N
XLogP4.32
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.32
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 72793855) is methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is IIRQQBLVZVMGNG-SHHOIMCASA-N. The full InChI is InChI=1S/C29H25N3O5/c1-17-5-10-22-20(16-31-23(22)14-17)11-13-32-25(18-6-8-19(9-7-18)29(36)37-2)24(27(34)28(32)35)26(33)21-4-3-12-30-15-21/h3-10,12,14-16,25,31,33H,11,13H2,1-2H3/b26-24+.
What are the key properties of methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 495.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 72793855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).