(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C30H28N2O5 — CID 108683879

IUPAC(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(C)c3OC)C2c2cn(C)c3ccccc23)c1
InChIInChI=1S/C30H28N2O5/c1-17-13-18(2)29(37-5)22(14-17)27(33)25-26(23-16-31(3)24-12-7-6-11-21(23)24)32(30(35)28(25)34)19-9-8-10-20(15-19)36-4/h6-16,26,33H,1-5H3/b27-25+
InChIKeyHQFBUOUEDPOQKY-IMVLJIQESA-N
MW496.56 g/mol
LogP5.44
Rot. Bonds5

About (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108683879) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
PubChem CID108683879
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(C)c3OC)C2c2cn(C)c3ccccc23)c1
InChIInChI=1S/C30H28N2O5/c1-17-13-18(2)29(37-5)22(14-17)27(33)25-26(23-16-31(3)24-12-7-6-11-21(23)24)32(30(35)28(25)34)19-9-8-10-20(15-19)36-4/h6-16,26,33H,1-5H3/b27-25+
InChIKeyHQFBUOUEDPOQKY-IMVLJIQESA-N
XLogP5.44
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.44
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-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684434
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683901
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683894
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683870
(4E)-1-(3,5-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683975
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604616
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683890
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624863
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666178
(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683931
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616702
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108605681

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108683879) is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(C)c3OC)C2c2cn(C)c3ccccc23)c1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is HQFBUOUEDPOQKY-IMVLJIQESA-N. The full InChI is InChI=1S/C30H28N2O5/c1-17-13-18(2)29(37-5)22(14-17)27(33)25-26(23-16-31(3)24-12-7-6-11-21(23)24)32(30(35)28(25)34)19-9-8-10-20(15-19)36-4/h6-16,26,33H,1-5H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 496.56 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108683879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).