(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

C26H28N2O6 — CID 108610085

IUPAC(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C26H28N2O6/c1-15-21(17-8-5-6-9-19(17)27-15)23-22(25(30)26(31)28(23)12-7-13-32-2)24(29)18-14-16(33-3)10-11-20(18)34-4/h5-6,8-11,14,23,27,29H,7,12-13H2,1-4H3/b24-22+
InChIKeyNXHODVXFAKWULT-ZNTNEXAZSA-N
MW464.52 g/mol
LogP3.95
Rot. Bonds8

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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108610085) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108610085
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C26H28N2O6/c1-15-21(17-8-5-6-9-19(17)27-15)23-22(25(30)26(31)28(23)12-7-13-32-2)24(29)18-14-16(33-3)10-11-20(18)34-4/h5-6,8-11,14,23,27,29H,7,12-13H2,1-4H3/b24-22+
InChIKeyNXHODVXFAKWULT-ZNTNEXAZSA-N
XLogP3.95
TPSA101.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'Aliphatic_long_chain', '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-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610098
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108696405
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646311
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610111
(4E)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661223
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610103
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610092
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108686484
(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661230
(4E)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108686832
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610069
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108696396

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108610085) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1c(C)[nH]c2ccccc12.
What is the InChIKey of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is NXHODVXFAKWULT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-15-21(17-8-5-6-9-19(17)27-15)23-22(25(30)26(31)28(23)12-7-13-32-2)24(29)18-14-16(33-3)10-11-20(18)34-4/h5-6,8-11,14,23,27,29H,7,12-13H2,1-4H3/b24-22+.
What are the key properties of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 464.52 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).