(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione

C30H28N2O4 — CID 108646625

IUPAC(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C30H28N2O4/c1-3-15-32-27(23-17-31-24-12-8-7-11-22(23)24)26(29(34)30(32)35)28(33)21-13-14-25(19(2)16-21)36-18-20-9-5-4-6-10-20/h4-14,16-17,27,31,33H,3,15,18H2,1-2H3/b28-26+
InChIKeyXDEUMSFNUWTMQV-BYCLXTJYSA-N
MW480.56 g/mol
LogP5.89
Rot. Bonds7

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

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108646625) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
PubChem CID108646625
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C30H28N2O4/c1-3-15-32-27(23-17-31-24-12-8-7-11-22(23)24)26(29(34)30(32)35)28(33)21-13-14-25(19(2)16-21)36-18-20-9-5-4-6-10-20/h4-14,16-17,27,31,33H,3,15,18H2,1-2H3/b28-26+
InChIKeyXDEUMSFNUWTMQV-BYCLXTJYSA-N
XLogP5.89
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.89
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-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108646580
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646494
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646273
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624825
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646722
(4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646532
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108695845
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637541
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628071
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614922
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603530
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646121

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione (CID 108646625) is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)C1c1c[nH]c2ccccc12.
What is the InChIKey of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is XDEUMSFNUWTMQV-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-3-15-32-27(23-17-31-24-12-8-7-11-22(23)24)26(29(34)30(32)35)28(33)21-13-14-25(19(2)16-21)36-18-20-9-5-4-6-10-20/h4-14,16-17,27,31,33H,3,15,18H2,1-2H3/b28-26+.
What are the key properties of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 480.56 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108646625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).