5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione

C22H20N4O4 — CID 152763905

IUPAC5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione
SMILESCC(=O)n1cc(CC2NC(=O)N(c3ccc(C(C)=NO)cc3)C2=O)c2ccccc21
InChIInChI=1S/C22H20N4O4/c1-13(24-30)15-7-9-17(10-8-15)26-21(28)19(23-22(26)29)11-16-12-25(14(2)27)20-6-4-3-5-18(16)20/h3-10,12,19,30H,11H2,1-2H3,(H,23,29)
InChIKeyQDAJZVVIBGWUGS-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.17
Rot. Bonds4

About 5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione

5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione (PubChem CID 152763905) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione
PubChem CID152763905
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione
SMILESCC(=O)n1cc(CC2NC(=O)N(c3ccc(C(C)=NO)cc3)C2=O)c2ccccc21
InChIInChI=1S/C22H20N4O4/c1-13(24-30)15-7-9-17(10-8-15)26-21(28)19(23-22(26)29)11-16-12-25(14(2)27)20-6-4-3-5-18(16)20/h3-10,12,19,30H,11H2,1-2H3,(H,23,29)
InChIKeyQDAJZVVIBGWUGS-UHFFFAOYSA-N
XLogP3.17
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione (CID 152763905) is 5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione is CC(=O)n1cc(CC2NC(=O)N(c3ccc(C(C)=NO)cc3)C2=O)c2ccccc21.
What is the InChIKey of 5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is QDAJZVVIBGWUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-13(24-30)15-7-9-17(10-8-15)26-21(28)19(23-22(26)29)11-16-12-25(14(2)27)20-6-4-3-5-18(16)20/h3-10,12,19,30H,11H2,1-2H3,(H,23,29).
What are the key properties of 5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione?
5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 404.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-acetylindol-3-yl)methyl]-3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 152763905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).