(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C27H23N3O5 — CID 108604396

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(Cc2ccncc2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C27H23N3O5/c1-34-20-8-5-9-21(35-2)22(20)25(31)23-24(18-14-29-19-7-4-3-6-17(18)19)30(27(33)26(23)32)15-16-10-12-28-13-11-16/h3-14,24,29,31H,15H2,1-2H3/b25-23+
InChIKeyAPONZWGJZIYCHT-WJTDDFOZSA-N
MW469.50 g/mol
LogP4.20
Rot. Bonds6

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108604396) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108604396
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(Cc2ccncc2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C27H23N3O5/c1-34-20-8-5-9-21(35-2)22(20)25(31)23-24(18-14-29-19-7-4-3-6-17(18)19)30(27(33)26(23)32)15-16-10-12-28-13-11-16/h3-14,24,29,31H,15H2,1-2H3/b25-23+
InChIKeyAPONZWGJZIYCHT-WJTDDFOZSA-N
XLogP4.20
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
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-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108604339
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108604388
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108695582
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646269
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108604384
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108695534
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646333
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108604266
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108634442
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579890
(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108604287
(4E)-1-(3-chloro-4-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681317

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108604396) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(Cc2ccncc2)C1c1c[nH]c2ccccc12.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is APONZWGJZIYCHT-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-34-20-8-5-9-21(35-2)22(20)25(31)23-24(18-14-29-19-7-4-3-6-17(18)19)30(27(33)26(23)32)15-16-10-12-28-13-11-16/h3-14,24,29,31H,15H2,1-2H3/b25-23+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 469.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).