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

C26H26N4O3 — CID 108610158

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCc1[nH]c2ccccc2c1C1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1CCN(C)C
InChIInChI=1S/C26H26N4O3/c1-15-21(17-9-5-7-11-20(17)28-15)23-22(25(32)26(33)30(23)13-12-29(2)3)24(31)18-14-27-19-10-6-4-8-16(18)19/h4-11,14,23,27-28,31H,12-13H2,1-3H3/b24-22+
InChIKeyGYUVPTRJZOZZKJ-ZNTNEXAZSA-N
MW442.52 g/mol
LogP3.94
Rot. Bonds5

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

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108610158) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108610158
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCc1[nH]c2ccccc2c1C1/C(=C(\O)c2c[nH]c3ccccc23)C(=O)C(=O)N1CCN(C)C
InChIInChI=1S/C26H26N4O3/c1-15-21(17-9-5-7-11-20(17)28-15)23-22(25(32)26(33)30(23)13-12-29(2)3)24(31)18-14-27-19-10-6-4-8-16(18)19/h4-11,14,23,27-28,31H,12-13H2,1-3H3/b24-22+
InChIKeyGYUVPTRJZOZZKJ-ZNTNEXAZSA-N
XLogP3.94
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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,5S)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98359192
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610234
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662898
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643781
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610167
(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-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610169
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610235
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652337
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610165
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108649577
(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-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is Cc1[nH]c2ccccc2c1C1/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-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is GYUVPTRJZOZZKJ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-15-21(17-9-5-7-11-20(17)28-15)23-22(25(32)26(33)30(23)13-12-29(2)3)24(31)18-14-27-19-10-6-4-8-16(18)19/h4-11,14,23,27-28,31H,12-13H2,1-3H3/b24-22+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 442.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).