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

C28H21N3O3 — CID 108605642

IUPAC(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
SMILESCn1cc(C2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccccc2)c2ccccc21
InChIInChI=1S/C28H21N3O3/c1-30-16-21(19-12-6-8-14-23(19)30)25-24(26(32)20-15-29-22-13-7-5-11-18(20)22)27(33)28(34)31(25)17-9-3-2-4-10-17/h2-16,25,29,32H,1H3/b26-24+
InChIKeyNDTQIABFTCMIOK-SHHOIMCASA-N
MW447.49 g/mol
LogP5.29
Rot. Bonds3

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

(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108605642) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108605642
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC Name(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
SMILESCn1cc(C2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccccc2)c2ccccc21
InChIInChI=1S/C28H21N3O3/c1-30-16-21(19-12-6-8-14-23(19)30)25-24(26(32)20-15-29-22-13-7-5-11-18(20)22)27(33)28(34)31(25)17-9-3-2-4-10-17/h2-16,25,29,32H,1H3/b26-24+
InChIKeyNDTQIABFTCMIOK-SHHOIMCASA-N
XLogP5.29
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108605681
(4Z)-5-(4-chlorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108641163
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629705
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586030
(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651206
(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638584
(4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108644524
(4E)-1-(3,5-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683975
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108605687
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108647503
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632582
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683879

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione (CID 108605642) is (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione is Cn1cc(C2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccccc2)c2ccccc21.
What is the InChIKey of (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is NDTQIABFTCMIOK-SHHOIMCASA-N. The full InChI is InChI=1S/C28H21N3O3/c1-30-16-21(19-12-6-8-14-23(19)30)25-24(26(32)20-15-29-22-13-7-5-11-18(20)22)27(33)28(34)31(25)17-9-3-2-4-10-17/h2-16,25,29,32H,1H3/b26-24+.
What are the key properties of (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 447.49 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108605642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).