(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C22H23N3O3S — CID 108662898

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1CCN(C)C
InChIInChI=1S/C22H23N3O3S/c1-13-8-11-29-21(13)18-17(20(27)22(28)25(18)10-9-24(2)3)19(26)15-12-23-16-7-5-4-6-14(15)16/h4-8,11-12,18,23,26H,9-10H2,1-3H3/b19-17+
InChIKeyIMMYLSXFZKHOOA-HTXNQAPBSA-N
MW409.51 g/mol
LogP3.52
Rot. Bonds5

About (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662898) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108662898
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1CCN(C)C
InChIInChI=1S/C22H23N3O3S/c1-13-8-11-29-21(13)18-17(20(27)22(28)25(18)10-9-24(2)3)19(26)15-12-23-16-7-5-4-6-14(15)16/h4-8,11-12,18,23,26H,9-10H2,1-3H3/b19-17+
InChIKeyIMMYLSXFZKHOOA-HTXNQAPBSA-N
XLogP3.52
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.52
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

(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662904
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610158
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98359192
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643781
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98354884
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652337
(4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696496
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696529
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108649577
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662917
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696481
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98358086

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662898) is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1CCN(C)C.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is IMMYLSXFZKHOOA-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-13-8-11-29-21(13)18-17(20(27)22(28)25(18)10-9-24(2)3)19(26)15-12-23-16-7-5-4-6-14(15)16/h4-8,11-12,18,23,26H,9-10H2,1-3H3/b19-17+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 409.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).