(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione

C24H23N3O5 — CID 108646680

IUPAC(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc([N+](=O)[O-])c2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H23N3O5/c1-2-3-6-12-26-21(18-14-25-19-11-5-4-10-17(18)19)20(23(29)24(26)30)22(28)15-8-7-9-16(13-15)27(31)32/h4-5,7-11,13-14,21,25,28H,2-3,6,12H2,1H3/b22-20+
InChIKeyIALIIYNTETYBCW-LSDHQDQOSA-N
MW433.46 g/mol
LogP4.69
Rot. Bonds7

About (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108646680) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108646680
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc([N+](=O)[O-])c2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H23N3O5/c1-2-3-6-12-26-21(18-14-25-19-11-5-4-10-17(18)19)20(23(29)24(26)30)22(28)15-8-7-9-16(13-15)27(31)32/h4-5,7-11,13-14,21,25,28H,2-3,6,12H2,1H3/b22-20+
InChIKeyIALIIYNTETYBCW-LSDHQDQOSA-N
XLogP4.69
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646657
(4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646532
(4E)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108645823
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646722
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646494
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646307
(5R)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 129374257
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108646580
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108635826
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329836
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681293
(4E,5S)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329838

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione (CID 108646680) is (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc([N+](=O)[O-])c2)C1c1c[nH]c2ccccc12.
What is the InChIKey of (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is IALIIYNTETYBCW-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-2-3-6-12-26-21(18-14-25-19-11-5-4-10-17(18)19)20(23(29)24(26)30)22(28)15-8-7-9-16(13-15)27(31)32/h4-5,7-11,13-14,21,25,28H,2-3,6,12H2,1H3/b22-20+.
What are the key properties of (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 433.46 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108646680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).