(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C26H26N2O4 — CID 108604420

IUPAC(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C26H26N2O4/c1-32-21-14-8-6-12-18(21)24(29)22-23(19-15-27-20-13-7-5-11-17(19)20)28(26(31)25(22)30)16-9-3-2-4-10-16/h5-8,11-16,23,27,29H,2-4,9-10H2,1H3/b24-22+
InChIKeyWSVDKEQEVIJLQH-ZNTNEXAZSA-N
MW430.50 g/mol
LogP4.93
Rot. Bonds4

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

(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108604420) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108604420
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C26H26N2O4/c1-32-21-14-8-6-12-18(21)24(29)22-23(19-15-27-20-13-7-5-11-17(19)20)28(26(31)25(22)30)16-9-3-2-4-10-16/h5-8,11-16,23,27,29H,2-4,9-10H2,1H3/b24-22+
InChIKeyWSVDKEQEVIJLQH-ZNTNEXAZSA-N
XLogP4.93
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.93
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)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108615029
(4E)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652507
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640827
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604466
(4Z)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617338
(4Z)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634544
(4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640160
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635226
(4Z)-1-cyclohexyl-5-(4-fluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108643016
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646747
(4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614569
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624580

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108604420) is (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1c[nH]c2ccccc12.
What is the InChIKey of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is WSVDKEQEVIJLQH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-32-21-14-8-6-12-18(21)24(29)22-23(19-15-27-20-13-7-5-11-17(19)20)28(26(31)25(22)30)16-9-3-2-4-10-16/h5-8,11-16,23,27,29H,2-4,9-10H2,1H3/b24-22+.
What are the key properties of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 430.50 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).