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

C27H30N2O5 — CID 108646130

IUPAC(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)(C)C)c2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C27H30N2O5/c1-27(2,3)19-14-16(10-11-21(19)34-5)24(30)22-23(29(12-13-33-4)26(32)25(22)31)18-15-28-20-9-7-6-8-17(18)20/h6-11,14-15,23,28,30H,12-13H2,1-5H3/b24-22+
InChIKeyLUQHZFMCKCNHFR-ZNTNEXAZSA-N
MW462.55 g/mol
LogP4.54
Rot. Bonds6

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

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108646130) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108646130
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)(C)C)c2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C27H30N2O5/c1-27(2,3)19-14-16(10-11-21(19)34-5)24(30)22-23(29(12-13-33-4)26(32)25(22)31)18-15-28-20-9-7-6-8-17(18)20/h6-11,14-15,23,28,30H,12-13H2,1-5H3/b24-22+
InChIKeyLUQHZFMCKCNHFR-ZNTNEXAZSA-N
XLogP4.54
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.54
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-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646121
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646391
(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(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646184
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646494
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646133
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108603382
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108645600
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618330
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646722
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641096
(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646161

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108646130) is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)(C)C)c2)C1c1c[nH]c2ccccc12.
What is the InChIKey of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is LUQHZFMCKCNHFR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-27(2,3)19-14-16(10-11-21(19)34-5)24(30)22-23(29(12-13-33-4)26(32)25(22)31)18-15-28-20-9-7-6-8-17(18)20/h6-11,14-15,23,28,30H,12-13H2,1-5H3/b24-22+.
What are the key properties of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 462.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108646130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).