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

C26H29N3O4 — CID 108610169

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C26H29N3O4/c1-5-33-18-10-8-9-17(15-18)24(30)22-23(29(14-13-28(3)4)26(32)25(22)31)21-16(2)27-20-12-7-6-11-19(20)21/h6-12,15,23,27,30H,5,13-14H2,1-4H3/b24-22+
InChIKeyRUYJDUOANLPILT-ZNTNEXAZSA-N
MW447.54 g/mol
LogP3.86
Rot. Bonds7

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

(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108610169) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108610169
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C26H29N3O4/c1-5-33-18-10-8-9-17(15-18)24(30)22-23(29(14-13-28(3)4)26(32)25(22)31)21-16(2)27-20-12-7-6-11-19(20)21/h6-12,15,23,27,30H,5,13-14H2,1-4H3/b24-22+
InChIKeyRUYJDUOANLPILT-ZNTNEXAZSA-N
XLogP3.86
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108661266
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610167
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108661300
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610235
(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
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614725
(5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082088
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610158
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646394
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585390
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610234
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6170541

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108610169) is (4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2c(C)[nH]c3ccccc23)c1.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is RUYJDUOANLPILT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-5-33-18-10-8-9-17(15-18)24(30)22-23(29(14-13-28(3)4)26(32)25(22)31)21-16(2)27-20-12-7-6-11-19(20)21/h6-12,15,23,27,30H,5,13-14H2,1-4H3/b24-22+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 447.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).