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

C25H26N2O4 — CID 108661300

IUPAC(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC)cc2)C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C25H26N2O4/c1-4-14-27-22(20-15(3)26-19-9-7-6-8-18(19)20)21(24(29)25(27)30)23(28)16-10-12-17(13-11-16)31-5-2/h6-13,22,26,28H,4-5,14H2,1-3H3/b23-21+
InChIKeyRPIGOTVPUSPCMR-XTQSDGFTSA-N
MW418.49 g/mol
LogP4.71
Rot. Bonds6

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

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108661300) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
PubChem CID108661300
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC)cc2)C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C25H26N2O4/c1-4-14-27-22(20-15(3)26-19-9-7-6-8-18(19)20)21(24(29)25(27)30)23(28)16-10-12-17(13-11-16)31-5-2/h6-13,22,26,28H,4-5,14H2,1-3H3/b23-21+
InChIKeyRPIGOTVPUSPCMR-XTQSDGFTSA-N
XLogP4.71
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661223
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610169
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661130
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661123
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610092
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610032
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610111
(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)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661230
(4Z)-1-butyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640476
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108686431

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione (CID 108661300) is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC)cc2)C1c1c(C)[nH]c2ccccc12.
What is the InChIKey of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is RPIGOTVPUSPCMR-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-14-27-22(20-15(3)26-19-9-7-6-8-18(19)20)21(24(29)25(27)30)23(28)16-10-12-17(13-11-16)31-5-2/h6-13,22,26,28H,4-5,14H2,1-3H3/b23-21+.
What are the key properties of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 418.49 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108661300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).