(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C25H24N2O4 — CID 108604028

IUPAC(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CC3CCCO3)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24N2O4/c1-15-8-10-16(11-9-15)23(28)21-22(19-13-26-20-7-3-2-6-18(19)20)27(25(30)24(21)29)14-17-5-4-12-31-17/h2-3,6-11,13,17,22,26,28H,4-5,12,14H2,1H3/b23-21+
InChIKeyQRRBLWOQYFCHHV-XTQSDGFTSA-N
MW416.48 g/mol
LogP4.08
Rot. Bonds4

About (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108604028) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108604028
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CC3CCCO3)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24N2O4/c1-15-8-10-16(11-9-15)23(28)21-22(19-13-26-20-7-3-2-6-18(19)20)27(25(30)24(21)29)14-17-5-4-12-31-17/h2-3,6-11,13,17,22,26,28H,4-5,12,14H2,1H3/b23-21+
InChIKeyQRRBLWOQYFCHHV-XTQSDGFTSA-N
XLogP4.08
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.08
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-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604034
(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604026
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604071
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125647
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125650
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125721
(5R)-5-(2-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125670
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6050391
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108603992
(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597299
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125709
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597321

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108604028) is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC3CCCO3)C2c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is QRRBLWOQYFCHHV-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-15-8-10-16(11-9-15)23(28)21-22(19-13-26-20-7-3-2-6-18(19)20)27(25(30)24(21)29)14-17-5-4-12-31-17/h2-3,6-11,13,17,22,26,28H,4-5,12,14H2,1H3/b23-21+.
What are the key properties of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 416.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).