(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C26H28N2O5 — CID 108596690

IUPAC(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1cccc(OCC(C)C)c1
InChIInChI=1S/C26H28N2O5/c1-16(2)15-33-18-8-6-7-17(13-18)23-22(25(30)26(31)28(23)11-12-32-3)24(29)20-14-27-21-10-5-4-9-19(20)21/h4-10,13-14,16,23,27,29H,11-12,15H2,1-3H3/b24-22-
InChIKeyBQKHCIVJRUGBRA-GYHWCHFESA-N
MW448.52 g/mol
LogP4.27
Rot. Bonds8

About (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108596690) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108596690
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1cccc(OCC(C)C)c1
InChIInChI=1S/C26H28N2O5/c1-16(2)15-33-18-8-6-7-17(13-18)23-22(25(30)26(31)28(23)11-12-32-3)24(29)20-14-27-21-10-5-4-9-19(20)21/h4-10,13-14,16,23,27,29H,11-12,15H2,1-3H3/b24-22-
InChIKeyBQKHCIVJRUGBRA-GYHWCHFESA-N
XLogP4.27
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.27
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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Related Compounds

(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636390
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108613138
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108596704
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619715
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618410
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108596726
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108596713
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691685
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721549
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108670408
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108583503
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621463

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108596690) is (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1cccc(OCC(C)C)c1.
What is the InChIKey of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is BQKHCIVJRUGBRA-GYHWCHFESA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16(2)15-33-18-8-6-7-17(13-18)23-22(25(30)26(31)28(23)11-12-32-3)24(29)20-14-27-21-10-5-4-9-19(20)21/h4-10,13-14,16,23,27,29H,11-12,15H2,1-3H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 448.52 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108596690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).