(4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C30H27ClN2O5 — CID 108684408

IUPAC(4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cn(C)c3ccccc23)c(OCC)c1
InChIInChI=1S/C30H27ClN2O5/c1-4-37-20-13-14-22(25(16-20)38-5-2)28(34)26-27(23-17-32(3)24-12-7-6-11-21(23)24)33(30(36)29(26)35)19-10-8-9-18(31)15-19/h6-17,27,34H,4-5H2,1-3H3/b28-26+
InChIKeyNGNJGFPKWPGGII-BYCLXTJYSA-N
MW531.01 g/mol
LogP6.26
Rot. Bonds7

About (4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108684408) has the molecular formula C30H27ClN2O5 and a molecular weight of 531.01 g/mol. Its IUPAC name is (4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
PubChem CID108684408
Molecular FormulaC30H27ClN2O5
Molecular Weight531.01 g/mol
Exact Mass530.16
IUPAC Name(4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cn(C)c3ccccc23)c(OCC)c1
InChIInChI=1S/C30H27ClN2O5/c1-4-37-20-13-14-22(25(16-20)38-5-2)28(34)26-27(23-17-32(3)24-12-7-6-11-21(23)24)33(30(36)29(26)35)19-10-8-9-18(31)15-19/h6-17,27,34H,4-5H2,1-3H3/b28-26+
InChIKeyNGNJGFPKWPGGII-BYCLXTJYSA-N
XLogP6.26
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.01
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683870
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684434
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108605687
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684386
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650970
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108650171
(4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605058
1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3626285
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605825
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683879
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683890
(4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684308

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108684408) is (4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cn(C)c3ccccc23)c(OCC)c1.
What is the InChIKey of (4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is NGNJGFPKWPGGII-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H27ClN2O5/c1-4-37-20-13-14-22(25(16-20)38-5-2)28(34)26-27(23-17-32(3)24-12-7-6-11-21(23)24)33(30(36)29(26)35)19-10-8-9-18(31)15-19/h6-17,27,34H,4-5H2,1-3H3/b28-26+.
What are the key properties of (4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 531.01 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).