(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C27H19F3N2O4 — CID 108713027

IUPAC(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H19F3N2O4/c1-15-6-4-7-16(12-15)23-22(24(33)20-14-31-21-11-3-2-10-19(20)21)25(34)26(35)32(23)17-8-5-9-18(13-17)36-27(28,29)30/h2-14,23,31,33H,1H3/b24-22-
InChIKeyUUUVMXMSOJJWGX-GYHWCHFESA-N
MW492.45 g/mol
LogP6.00
Rot. Bonds4

About (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108713027) has the molecular formula C27H19F3N2O4 and a molecular weight of 492.45 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108713027
Molecular FormulaC27H19F3N2O4
Molecular Weight492.45 g/mol
Exact Mass492.13
IUPAC Name(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H19F3N2O4/c1-15-6-4-7-16(12-15)23-22(24(33)20-14-31-21-11-3-2-10-19(20)21)25(34)26(35)32(23)17-8-5-9-18(13-17)36-27(28,29)30/h2-14,23,31,33H,1H3/b24-22-
InChIKeyUUUVMXMSOJJWGX-GYHWCHFESA-N
XLogP6.00
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 56.00
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

(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577229
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698691
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575634
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632582
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108670408
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713063
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671799
(4Z)-1-(2,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584719
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713046
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108647503
(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638584
ethyl 3-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682041

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108713027) is (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is UUUVMXMSOJJWGX-GYHWCHFESA-N. The full InChI is InChI=1S/C27H19F3N2O4/c1-15-6-4-7-16(12-15)23-22(24(33)20-14-31-21-11-3-2-10-19(20)21)25(34)26(35)32(23)17-8-5-9-18(13-17)36-27(28,29)30/h2-14,23,31,33H,1H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 492.45 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108713027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).