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

C30H27N3O5 — CID 73336089

IUPACethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1
InChIInChI=1S/C30H27N3O5/c1-3-38-30(37)20-9-7-19(8-10-20)26-25(27(34)22-5-4-13-31-16-22)28(35)29(36)33(26)14-12-21-17-32-24-15-18(2)6-11-23(21)24/h4-11,13,15-17,26,32,34H,3,12,14H2,1-2H3/b27-25+
InChIKeyDWWGYSSXKWJEMO-IMVLJIQESA-N
MW509.56 g/mol
LogP4.71
Rot. Bonds7

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

ethyl 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 73336089) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is ethyl 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 Nameethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID73336089
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Nameethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1
InChIInChI=1S/C30H27N3O5/c1-3-38-30(37)20-9-7-19(8-10-20)26-25(27(34)22-5-4-13-31-16-22)28(35)29(36)33(26)14-12-21-17-32-24-15-18(2)6-11-23(21)24/h4-11,13,15-17,26,32,34H,3,12,14H2,1-2H3/b27-25+
InChIKeyDWWGYSSXKWJEMO-IMVLJIQESA-N
XLogP4.71
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.71
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'}

Analyze ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-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

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 73336089) is ethyl 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 ethyl 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 ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is CCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1.
What is the InChIKey of ethyl 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 DWWGYSSXKWJEMO-IMVLJIQESA-N. The full InChI is InChI=1S/C30H27N3O5/c1-3-38-30(37)20-9-7-19(8-10-20)26-25(27(34)22-5-4-13-31-16-22)28(35)29(36)33(26)14-12-21-17-32-24-15-18(2)6-11-23(21)24/h4-11,13,15-17,26,32,34H,3,12,14H2,1-2H3/b27-25+.
What are the key properties of ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
ethyl 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 509.56 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 73336089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).