(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C23H24N4O3 — CID 98358086

IUPAC(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1cccnc1
InChIInChI=1S/C23H24N4O3/c1-26(2)11-6-12-27-20(15-7-5-10-24-13-15)19(22(29)23(27)30)21(28)17-14-25-18-9-4-3-8-16(17)18/h3-5,7-10,13-14,20,25,28H,6,11-12H2,1-2H3/b21-19+/t20-/m0/s1
InChIKeyKAFVJDJOEYNEPT-NHFXJNLRSA-N
MW404.47 g/mol
LogP2.94
Rot. Bonds6

About (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 98358086) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID98358086
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1cccnc1
InChIInChI=1S/C23H24N4O3/c1-26(2)11-6-12-27-20(15-7-5-10-24-13-15)19(22(29)23(27)30)21(28)17-14-25-18-9-4-3-8-16(17)18/h3-5,7-10,13-14,20,25,28H,6,11-12H2,1-2H3/b21-19+/t20-/m0/s1
InChIKeyKAFVJDJOEYNEPT-NHFXJNLRSA-N
XLogP2.94
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.94
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-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108649577
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631814
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5447536
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629705
(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)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98358602
(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98355146
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28837442
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629272
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1081854
(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

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 98358086) is (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1cccnc1.
What is the InChIKey of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is KAFVJDJOEYNEPT-NHFXJNLRSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-26(2)11-6-12-27-20(15-7-5-10-24-13-15)19(22(29)23(27)30)21(28)17-14-25-18-9-4-3-8-16(17)18/h3-5,7-10,13-14,20,25,28H,6,11-12H2,1-2H3/b21-19+/t20-/m0/s1.
What are the key properties of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 404.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98358086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).