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

C29H27N3O3 — CID 108680937

IUPAC(4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H27N3O3/c1-17-9-10-18(2)22(15-17)27(33)25-26(23-16-30-24-8-6-5-7-21(23)24)32(29(35)28(25)34)20-13-11-19(12-14-20)31(3)4/h5-16,26,30,33H,1-4H3/b27-25+
InChIKeyJFFWQXOYGVVYRO-IMVLJIQESA-N
MW465.55 g/mol
LogP5.48
Rot. Bonds4

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

(4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108680937) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is (4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108680937
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name(4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H27N3O3/c1-17-9-10-18(2)22(15-17)27(33)25-26(23-16-30-24-8-6-5-7-21(23)24)32(29(35)28(25)34)20-13-11-19(12-14-20)31(3)4/h5-16,26,30,33H,1-4H3/b27-25+
InChIKeyJFFWQXOYGVVYRO-IMVLJIQESA-N
XLogP5.48
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-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-phenylpyrrolidine-2,3-dione
CID 108597836
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680952
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680942
(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)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680954
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108603659
(4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679639
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603855
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603835
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603847
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606311

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108680937) is (4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/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-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is JFFWQXOYGVVYRO-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27N3O3/c1-17-9-10-18(2)22(15-17)27(33)25-26(23-16-30-24-8-6-5-7-21(23)24)32(29(35)28(25)34)20-13-11-19(12-14-20)31(3)4/h5-16,26,30,33H,1-4H3/b27-25+.
What are the key properties of (4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 465.55 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108680937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).