(4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C27H26N2O4 — CID 108604493

IUPAC(4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc2c(c1)CCO2
InChIInChI=1S/C27H26N2O4/c30-25(17-10-11-22-16(14-17)12-13-33-22)23-24(20-15-28-21-9-5-4-8-19(20)21)29(27(32)26(23)31)18-6-2-1-3-7-18/h4-5,8-11,14-15,18,24,28,30H,1-3,6-7,12-13H2/b25-23+
InChIKeyZKXBRLHGPWBQQT-WJTDDFOZSA-N
MW442.52 g/mol
LogP4.86
Rot. Bonds3

About (4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108604493) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108604493
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc2c(c1)CCO2
InChIInChI=1S/C27H26N2O4/c30-25(17-10-11-22-16(14-17)12-13-33-22)23-24(20-15-28-21-9-5-4-8-19(20)21)29(27(32)26(23)31)18-6-2-1-3-7-18/h4-5,8-11,14-15,18,24,28,30H,1-3,6-7,12-13H2/b25-23+
InChIKeyZKXBRLHGPWBQQT-WJTDDFOZSA-N
XLogP4.86
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603797
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604466
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603622
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634616
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646747
(4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648148
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604420
(4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646744
(4Z)-5-(4-chlorophenyl)-1-cyclopentyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108641771
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646392
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690667
(4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612506

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108604493) is (4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(C2CCCCC2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc2c(c1)CCO2.
What is the InChIKey of (4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is ZKXBRLHGPWBQQT-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-25(17-10-11-22-16(14-17)12-13-33-22)23-24(20-15-28-21-9-5-4-8-19(20)21)29(27(32)26(23)31)18-6-2-1-3-7-18/h4-5,8-11,14-15,18,24,28,30H,1-3,6-7,12-13H2/b25-23+.
What are the key properties of (4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 442.52 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).