(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C28H25N3O4 — CID 108680954

IUPAC(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H25N3O4/c1-30(2)18-11-13-19(14-12-18)31-25(22-16-29-23-10-5-4-9-21(22)23)24(27(33)28(31)34)26(32)17-7-6-8-20(15-17)35-3/h4-16,25,29,32H,1-3H3/b26-24+
InChIKeyWLYFQBXSRHRBOO-SHHOIMCASA-N
MW467.53 g/mol
LogP4.87
Rot. Bonds5

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

(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108680954) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108680954
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H25N3O4/c1-30(2)18-11-13-19(14-12-18)31-25(22-16-29-23-10-5-4-9-21(22)23)24(27(33)28(31)34)26(32)17-7-6-8-20(15-17)35-3/h4-16,25,29,32H,1-3H3/b26-24+
InChIKeyWLYFQBXSRHRBOO-SHHOIMCASA-N
XLogP4.87
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680942
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680952
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680974
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680992
(4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680937
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108706750
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108681007
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603847
(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108603654
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646269
(4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597820
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681233

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108680954) is (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2c[nH]c3ccccc23)c1.
What is the InChIKey of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is WLYFQBXSRHRBOO-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25N3O4/c1-30(2)18-11-13-19(14-12-18)31-25(22-16-29-23-10-5-4-9-21(22)23)24(27(33)28(31)34)26(32)17-7-6-8-20(15-17)35-3/h4-16,25,29,32H,1-3H3/b26-24+.
What are the key properties of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 467.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108680954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).