(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C31H29FN2O4 — CID 108603465

IUPAC(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2c[nH]c3ccccc23)cc1C(C)(C)C
InChIInChI=1S/C31H29FN2O4/c1-5-38-25-14-13-18(15-23(25)31(2,3)4)28(35)26-27(22-17-33-24-12-7-6-11-21(22)24)34(30(37)29(26)36)20-10-8-9-19(32)16-20/h6-17,27,33,35H,5H2,1-4H3/b28-26+
InChIKeySLDJGZQUTNVKPD-BYCLXTJYSA-N
MW512.58 g/mol
LogP6.63
Rot. Bonds5

About (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108603465) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108603465
Molecular FormulaC31H29FN2O4
Molecular Weight512.58 g/mol
Exact Mass512.21
IUPAC Name(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2c[nH]c3ccccc23)cc1C(C)(C)C
InChIInChI=1S/C31H29FN2O4/c1-5-38-25-14-13-18(15-23(25)31(2,3)4)28(35)26-27(22-17-33-24-12-7-6-11-21(22)24)34(30(37)29(26)36)20-10-8-9-19(32)16-20/h6-17,27,33,35H,5H2,1-4H3/b28-26+
InChIKeySLDJGZQUTNVKPD-BYCLXTJYSA-N
XLogP6.63
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603530
(4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680863
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646273
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701872
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603506
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646121
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680885
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680862
(4E)-1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681211
(4E)-1-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603503
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603501
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647414

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108603465) is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2c[nH]c3ccccc23)cc1C(C)(C)C.
What is the InChIKey of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is SLDJGZQUTNVKPD-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-5-38-25-14-13-18(15-23(25)31(2,3)4)28(35)26-27(22-17-33-24-12-7-6-11-21(22)24)34(30(37)29(26)36)20-10-8-9-19(32)16-20/h6-17,27,33,35H,5H2,1-4H3/b28-26+.
What are the key properties of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 512.58 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).