1-but-2-ynyl-5-methoxyindole-2,3-dione

C13H11NO3 — CID 55057460

IUPAC1-but-2-ynyl-5-methoxyindole-2,3-dione
SMILESCC#CCN1C(=O)C(=O)c2cc(OC)ccc21
InChIInChI=1S/C13H11NO3/c1-3-4-7-14-11-6-5-9(17-2)8-10(11)12(15)13(14)16/h5-6,8H,7H2,1-2H3
InChIKeyQXEHPBDLXCSVNA-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.25
Rot. Bonds2

About 1-but-2-ynyl-5-methoxyindole-2,3-dione

1-but-2-ynyl-5-methoxyindole-2,3-dione (PubChem CID 55057460) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-but-2-ynyl-5-methoxyindole-2,3-dione.

Molecular Properties

Compound Name1-but-2-ynyl-5-methoxyindole-2,3-dione
PubChem CID55057460
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name1-but-2-ynyl-5-methoxyindole-2,3-dione
SMILESCC#CCN1C(=O)C(=O)c2cc(OC)ccc21
InChIInChI=1S/C13H11NO3/c1-3-4-7-14-11-6-5-9(17-2)8-10(11)12(15)13(14)16/h5-6,8H,7H2,1-2H3
InChIKeyQXEHPBDLXCSVNA-UHFFFAOYSA-N
XLogP1.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-5-methoxyindole-2,3-dione?
The IUPAC name of 1-but-2-ynyl-5-methoxyindole-2,3-dione (CID 55057460) is 1-but-2-ynyl-5-methoxyindole-2,3-dione.
What is the SMILES notation for 1-but-2-ynyl-5-methoxyindole-2,3-dione?
The canonical SMILES for 1-but-2-ynyl-5-methoxyindole-2,3-dione is CC#CCN1C(=O)C(=O)c2cc(OC)ccc21.
What is the InChIKey of 1-but-2-ynyl-5-methoxyindole-2,3-dione?
The InChIKey is QXEHPBDLXCSVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-3-4-7-14-11-6-5-9(17-2)8-10(11)12(15)13(14)16/h5-6,8H,7H2,1-2H3.
What are the key properties of 1-but-2-ynyl-5-methoxyindole-2,3-dione?
1-but-2-ynyl-5-methoxyindole-2,3-dione has a molecular weight of 229.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-5-methoxyindole-2,3-dione is sourced from PubChem (CID 55057460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).