(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C29H27N3O4 — CID 108690342

IUPAC(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C29H27N3O4/c1-31(2)20-14-12-18(13-15-20)26-25(27(33)22-16-30-23-10-6-5-9-21(22)23)28(34)29(35)32(26)17-19-8-4-7-11-24(19)36-3/h4-16,26,30,33H,17H2,1-3H3/b27-25-
InChIKeyCFYWVKJUYPGANK-RFBIWTDZSA-N
MW481.55 g/mol
LogP4.86
Rot. Bonds6

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108690342) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
PubChem CID108690342
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C29H27N3O4/c1-31(2)20-14-12-18(13-15-20)26-25(27(33)22-16-30-23-10-6-5-9-21(22)23)28(34)29(35)32(26)17-19-8-4-7-11-24(19)36-3/h4-16,26,30,33H,17H2,1-3H3/b27-25-
InChIKeyCFYWVKJUYPGANK-RFBIWTDZSA-N
XLogP4.86
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606338
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690392
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690382
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108706880
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690381
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690346
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690373
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98354884
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108583503
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108698118
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643781
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709038

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108690342) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(N(C)C)cc1.
What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The InChIKey is CFYWVKJUYPGANK-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-31(2)20-14-12-18(13-15-20)26-25(27(33)22-16-30-23-10-6-5-9-21(22)23)28(34)29(35)32(26)17-19-8-4-7-11-24(19)36-3/h4-16,26,30,33H,17H2,1-3H3/b27-25-.
What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 481.55 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108690342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).