(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

C27H22N2O3 — CID 108638584

IUPAC(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccccc2)cc1C
InChIInChI=1S/C27H22N2O3/c1-16-12-13-19(14-17(16)2)29-24(18-8-4-3-5-9-18)23(26(31)27(29)32)25(30)21-15-28-22-11-7-6-10-20(21)22/h3-15,24,28,30H,1-2H3/b25-23-
InChIKeyPFRUGHFGYMIBFH-BZZOAKBMSA-N
MW422.48 g/mol
LogP5.41
Rot. Bonds3

About (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638584) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108638584
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccccc2)cc1C
InChIInChI=1S/C27H22N2O3/c1-16-12-13-19(14-17(16)2)29-24(18-8-4-3-5-9-18)23(26(31)27(29)32)25(30)21-15-28-22-11-7-6-10-20(21)22/h3-15,24,28,30H,1-2H3/b25-23-
InChIKeyPFRUGHFGYMIBFH-BZZOAKBMSA-N
XLogP5.41
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579102
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108647503
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632582
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575634
(4Z)-5-(4-chlorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108641163
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577229
(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651206
(4Z)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108599968
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638624
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629705
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713027
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586030

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108638584) is (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2ccccc2)cc1C.
What is the InChIKey of (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is PFRUGHFGYMIBFH-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-16-12-13-19(14-17(16)2)29-24(18-8-4-3-5-9-18)23(26(31)27(29)32)25(30)21-15-28-22-11-7-6-10-20(21)22/h3-15,24,28,30H,1-2H3/b25-23-.
What are the key properties of (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 422.48 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).