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

C29H32N2O5 — CID 108603992

IUPAC(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(CC2CCCO2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C29H32N2O5/c1-29(2,3)17-11-12-23(35-4)20(14-17)26(32)24-25(21-15-30-22-10-6-5-9-19(21)22)31(28(34)27(24)33)16-18-8-7-13-36-18/h5-6,9-12,14-15,18,25,30,32H,7-8,13,16H2,1-4H3/b26-24+
InChIKeyPXENRGDRDNCPJE-SHHOIMCASA-N
MW488.58 g/mol
LogP5.07
Rot. Bonds5

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108603992) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108603992
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(CC2CCCO2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C29H32N2O5/c1-29(2,3)17-11-12-23(35-4)20(14-17)26(32)24-25(21-15-30-22-10-6-5-9-19(21)22)31(28(34)27(24)33)16-18-8-7-13-36-18/h5-6,9-12,14-15,18,25,30,32H,7-8,13,16H2,1-4H3/b26-24+
InChIKeyPXENRGDRDNCPJE-SHHOIMCASA-N
XLogP5.07
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604071
(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604026
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604028
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108649253
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597359
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693163
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604034
(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597299
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108612289
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108611522
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108681000
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645120

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108603992) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(CC2CCCO2)C1c1c[nH]c2ccccc12.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is PXENRGDRDNCPJE-SHHOIMCASA-N. The full InChI is InChI=1S/C29H32N2O5/c1-29(2,3)17-11-12-23(35-4)20(14-17)26(32)24-25(21-15-30-22-10-6-5-9-19(21)22)31(28(34)27(24)33)16-18-8-7-13-36-18/h5-6,9-12,14-15,18,25,30,32H,7-8,13,16H2,1-4H3/b26-24+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 488.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).