(4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C31H30N2O6 — CID 17038467

IUPAC(4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C31H30N2O6/c1-4-39-21-11-9-19(10-12-21)29(34)27-28(24-17-22(37-2)13-14-26(24)38-3)33(31(36)30(27)35)16-15-20-18-32-25-8-6-5-7-23(20)25/h5-14,17-18,28,32,34H,4,15-16H2,1-3H3/b29-27-
InChIKeyZKHXWVVCGUURQS-OHYPFYFLSA-N
MW526.59 g/mol
LogP5.25
Rot. Bonds9

About (4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

(4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 17038467) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is (4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
PubChem CID17038467
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name(4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C31H30N2O6/c1-4-39-21-11-9-19(10-12-21)29(34)27-28(24-17-22(37-2)13-14-26(24)38-3)33(31(36)30(27)35)16-15-20-18-32-25-8-6-5-7-23(20)25/h5-14,17-18,28,32,34H,4,15-16H2,1-3H3/b29-27-
InChIKeyZKHXWVVCGUURQS-OHYPFYFLSA-N
XLogP5.25
TPSA101.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.25
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

(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497499
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1494623
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3565815
(4E)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 6023866
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496584
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 1494629
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497505
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5299922
(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17039070
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038464
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione
CID 76535732
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 17038474

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 17038467) is (4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2cc(OC)ccc2OC)cc1.
What is the InChIKey of (4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is ZKHXWVVCGUURQS-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-4-39-21-11-9-19(10-12-21)29(34)27-28(24-17-22(37-2)13-14-26(24)38-3)33(31(36)30(27)35)16-15-20-18-32-25-8-6-5-7-23(20)25/h5-14,17-18,28,32,34H,4,15-16H2,1-3H3/b29-27-.
What are the key properties of (4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
(4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 526.59 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 17038467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).