(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C26H28N2O5 — CID 108646307

IUPAC(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H28N2O5/c1-3-13-33-18-9-6-8-17(15-18)24(29)22-23(20-16-27-21-11-5-4-10-19(20)21)28(12-7-14-32-2)26(31)25(22)30/h4-6,8-11,15-16,23,27,29H,3,7,12-14H2,1-2H3/b24-22+
InChIKeyMWHDMVWEQGKHOO-ZNTNEXAZSA-N
MW448.52 g/mol
LogP4.41
Rot. Bonds9

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

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108646307) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID108646307
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H28N2O5/c1-3-13-33-18-9-6-8-17(15-18)24(29)22-23(20-16-27-21-11-5-4-10-19(20)21)28(12-7-14-32-2)26(31)25(22)30/h4-6,8-11,15-16,23,27,29H,3,7,12-14H2,1-2H3/b24-22+
InChIKeyMWHDMVWEQGKHOO-ZNTNEXAZSA-N
XLogP4.41
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646133
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646394
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646657
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604173
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646322
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646333
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646494
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646184
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4632945
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613551
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637489
(4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646532

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108646307) is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2c[nH]c3ccccc23)c1.
What is the InChIKey of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is MWHDMVWEQGKHOO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-3-13-33-18-9-6-8-17(15-18)24(29)22-23(20-16-27-21-11-5-4-10-19(20)21)28(12-7-14-32-2)26(31)25(22)30/h4-6,8-11,15-16,23,27,29H,3,7,12-14H2,1-2H3/b24-22+.
What are the key properties of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 448.52 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108646307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).