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

C25H27N3O5 — CID 98354884

IUPAC(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc([C@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)c1OC
InChIInChI=1S/C25H27N3O5/c1-27(2)12-13-28-21(16-9-7-11-19(32-3)24(16)33-4)20(23(30)25(28)31)22(29)17-14-26-18-10-6-5-8-15(17)18/h5-11,14,21,26,29H,12-13H2,1-4H3/b22-20+/t21-/m0/s1
InChIKeyMRSDZZZNIUTPFP-MRJHHRETSA-N
MW449.51 g/mol
LogP3.17
Rot. Bonds7

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

(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98354884) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID98354884
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc([C@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)c1OC
InChIInChI=1S/C25H27N3O5/c1-27(2)12-13-28-21(16-9-7-11-19(32-3)24(16)33-4)20(23(30)25(28)31)22(29)17-14-26-18-10-6-5-8-15(17)18/h5-11,14,21,26,29H,12-13H2,1-4H3/b22-20+/t21-/m0/s1
InChIKeyMRSDZZZNIUTPFP-MRJHHRETSA-N
XLogP3.17
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
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

(4E)-1-[2-(dimethylamino)ethyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646465
(4E)-5-(2,3-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108580556
(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,5R)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6989165
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604529
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98359192
(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)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606338
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643781
(4Z)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238278
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652337
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604535

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (CID 98354884) is (4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is COc1cccc([C@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)c1OC.
What is the InChIKey of (4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MRSDZZZNIUTPFP-MRJHHRETSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-27(2)12-13-28-21(16-9-7-11-19(32-3)24(16)33-4)20(23(30)25(28)31)22(29)17-14-26-18-10-6-5-8-15(17)18/h5-11,14,21,26,29H,12-13H2,1-4H3/b22-20+/t21-/m0/s1.
What are the key properties of (4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 449.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98354884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).