(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C28H33N3O4 — CID 108646391

IUPAC(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2c[nH]c3ccccc23)cc1C(C)(C)C
InChIInChI=1S/C28H33N3O4/c1-28(2,3)20-15-17(11-12-22(20)35-6)25(32)23-24(19-16-29-21-10-8-7-9-18(19)21)31(14-13-30(4)5)27(34)26(23)33/h7-12,15-16,24,29,32H,13-14H2,1-6H3/b25-23+
InChIKeyADQBJHQNVQAKTF-WJTDDFOZSA-N
MW475.59 g/mol
LogP4.46
Rot. Bonds6

About (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108646391) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108646391
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2c[nH]c3ccccc23)cc1C(C)(C)C
InChIInChI=1S/C28H33N3O4/c1-28(2,3)20-15-17(11-12-22(20)35-6)25(32)23-24(19-16-29-21-10-8-7-9-18(19)21)31(14-13-30(4)5)27(34)26(23)33/h7-12,15-16,24,29,32H,13-14H2,1-6H3/b25-23+
InChIKeyADQBJHQNVQAKTF-WJTDDFOZSA-N
XLogP4.46
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.46
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-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646130
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108695534
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610165
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646121
(4E)-1-[2-(dimethylamino)ethyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646465
(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)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646494
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646394
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108703066
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646722
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604535
(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604556

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108646391) is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2c[nH]c3ccccc23)cc1C(C)(C)C.
What is the InChIKey of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is ADQBJHQNVQAKTF-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-28(2,3)20-15-17(11-12-22(20)35-6)25(32)23-24(19-16-29-21-10-8-7-9-18(19)21)31(14-13-30(4)5)27(34)26(23)33/h7-12,15-16,24,29,32H,13-14H2,1-6H3/b25-23+.
What are the key properties of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 475.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108646391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).