(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C29H26N2O6 — CID 108709038

IUPAC(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C29H26N2O6/c1-36-23-12-7-17(15-24(23)37-2)13-14-31-26(18-8-10-19(32)11-9-18)25(28(34)29(31)35)27(33)21-16-30-22-6-4-3-5-20(21)22/h3-12,15-16,26,30,32-33H,13-14H2,1-2H3/b27-25-
InChIKeyAXBYLTGWMCEVTN-RFBIWTDZSA-N
MW498.54 g/mol
LogP4.56
Rot. Bonds7

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

(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709038) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108709038
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C29H26N2O6/c1-36-23-12-7-17(15-24(23)37-2)13-14-31-26(18-8-10-19(32)11-9-18)25(28(34)29(31)35)27(33)21-16-30-22-6-4-3-5-20(21)22/h3-12,15-16,26,30,32-33H,13-14H2,1-2H3/b27-25-
InChIKeyAXBYLTGWMCEVTN-RFBIWTDZSA-N
XLogP4.56
TPSA112.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.56
H-Bond Donors ≤ 53
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)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752921
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690625
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108706880
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690660
(5R)-5-(3,4-dimethoxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1496352
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617903
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709059
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694613
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3611622
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108693396
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694604
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108694602

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108709038) is (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccc(O)cc2)cc1OC.
What is the InChIKey of (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is AXBYLTGWMCEVTN-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-36-23-12-7-17(15-24(23)37-2)13-14-31-26(18-8-10-19(32)11-9-18)25(28(34)29(31)35)27(33)21-16-30-22-6-4-3-5-20(21)22/h3-12,15-16,26,30,32-33H,13-14H2,1-2H3/b27-25-.
What are the key properties of (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 498.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).