(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C26H29N3O4 — CID 108604556

IUPAC(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H29N3O4/c1-4-33-18-12-10-17(11-13-18)24(30)22-23(20-16-27-21-9-6-5-8-19(20)21)29(26(32)25(22)31)15-7-14-28(2)3/h5-6,8-13,16,23,27,30H,4,7,14-15H2,1-3H3/b24-22+
InChIKeyUYOGWDJXUXYVBJ-ZNTNEXAZSA-N
MW447.54 g/mol
LogP3.94
Rot. Bonds8

About (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108604556) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108604556
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H29N3O4/c1-4-33-18-12-10-17(11-13-18)24(30)22-23(20-16-27-21-9-6-5-8-19(20)21)29(26(32)25(22)31)15-7-14-28(2)3/h5-6,8-13,16,23,27,30H,4,7,14-15H2,1-3H3/b24-22+
InChIKeyUYOGWDJXUXYVBJ-ZNTNEXAZSA-N
XLogP3.94
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.94
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

(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604535
(4E)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646496
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646670
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5389242
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604034
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646322
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646394
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646494
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604581
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604529
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3565815
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1494623

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108604556) is (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is UYOGWDJXUXYVBJ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-33-18-12-10-17(11-13-18)24(30)22-23(20-16-27-21-9-6-5-8-19(20)21)29(26(32)25(22)31)15-7-14-28(2)3/h5-6,8-13,16,23,27,30H,4,7,14-15H2,1-3H3/b24-22+.
What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 447.54 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).