1-phenacylindole-2,3-dione

C16H11NO3 — CID 2054452

IUPAC1-phenacylindole-2,3-dione
SMILESO=C(CN1C(=O)C(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C16H11NO3/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)15(19)16(17)20/h1-9H,10H2
InChIKeyHKGDVBFIYOUEMU-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.10
Rot. Bonds3

About 1-phenacylindole-2,3-dione

1-phenacylindole-2,3-dione (PubChem CID 2054452) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-phenacylindole-2,3-dione.

Molecular Properties

Compound Name1-phenacylindole-2,3-dione
PubChem CID2054452
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name1-phenacylindole-2,3-dione
SMILESO=C(CN1C(=O)C(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C16H11NO3/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)15(19)16(17)20/h1-9H,10H2
InChIKeyHKGDVBFIYOUEMU-UHFFFAOYSA-N
XLogP2.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenacylindole-2,3-dione?
The IUPAC name of 1-phenacylindole-2,3-dione (CID 2054452) is 1-phenacylindole-2,3-dione.
What is the SMILES notation for 1-phenacylindole-2,3-dione?
The canonical SMILES for 1-phenacylindole-2,3-dione is O=C(CN1C(=O)C(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of 1-phenacylindole-2,3-dione?
The InChIKey is HKGDVBFIYOUEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)15(19)16(17)20/h1-9H,10H2.
What are the key properties of 1-phenacylindole-2,3-dione?
1-phenacylindole-2,3-dione has a molecular weight of 265.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenacylindole-2,3-dione is sourced from PubChem (CID 2054452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).