(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C26H29N3O3 — CID 108605925

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cn(C)c3ccccc23)cc1C
InChIInChI=1S/C26H29N3O3/c1-16-10-11-18(14-17(16)2)24(30)22-23(29(13-12-27(3)4)26(32)25(22)31)20-15-28(5)21-9-7-6-8-19(20)21/h6-11,14-15,23,30H,12-13H2,1-5H3/b24-22+
InChIKeyRYPAGXZPKTYJLM-ZNTNEXAZSA-N
MW431.54 g/mol
LogP3.78
Rot. Bonds5

About (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108605925) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
PubChem CID108605925
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cn(C)c3ccccc23)cc1C
InChIInChI=1S/C26H29N3O3/c1-16-10-11-18(14-17(16)2)24(30)22-23(29(13-12-27(3)4)26(32)25(22)31)20-15-28(5)21-9-7-6-8-19(20)21/h6-11,14-15,23,30H,12-13H2,1-5H3/b24-22+
InChIKeyRYPAGXZPKTYJLM-ZNTNEXAZSA-N
XLogP3.78
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
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)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605966
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605908
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585965
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650292
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605979
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631275
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650305
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645760
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650278
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684270
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108650104
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640703

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108605925) is (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cn(C)c3ccccc23)cc1C.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is RYPAGXZPKTYJLM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-16-10-11-18(14-17(16)2)24(30)22-23(29(13-12-27(3)4)26(32)25(22)31)20-15-28(5)21-9-7-6-8-19(20)21/h6-11,14-15,23,30H,12-13H2,1-5H3/b24-22+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 431.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).