1-butyl-5-iodoindole-2,3-dione

C12H12INO2 — CID 11515424

IUPAC1-butyl-5-iodoindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2cc(I)ccc21
InChIInChI=1S/C12H12INO2/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3
InChIKeyDKYBERVCUALHHG-UHFFFAOYSA-N
MW329.14 g/mol
LogP2.62
Rot. Bonds3

About 1-butyl-5-iodoindole-2,3-dione

1-butyl-5-iodoindole-2,3-dione (PubChem CID 11515424) has the molecular formula C12H12INO2 and a molecular weight of 329.14 g/mol. Its IUPAC name is 1-butyl-5-iodoindole-2,3-dione.

Molecular Properties

Compound Name1-butyl-5-iodoindole-2,3-dione
PubChem CID11515424
Molecular FormulaC12H12INO2
Molecular Weight329.14 g/mol
Exact Mass328.99
IUPAC Name1-butyl-5-iodoindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2cc(I)ccc21
InChIInChI=1S/C12H12INO2/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3
InChIKeyDKYBERVCUALHHG-UHFFFAOYSA-N
XLogP2.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-5-iodoindole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-iodoindole-2,3-dione?
The IUPAC name of 1-butyl-5-iodoindole-2,3-dione (CID 11515424) is 1-butyl-5-iodoindole-2,3-dione.
What is the SMILES notation for 1-butyl-5-iodoindole-2,3-dione?
The canonical SMILES for 1-butyl-5-iodoindole-2,3-dione is CCCCN1C(=O)C(=O)c2cc(I)ccc21.
What is the InChIKey of 1-butyl-5-iodoindole-2,3-dione?
The InChIKey is DKYBERVCUALHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO2/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-butyl-5-iodoindole-2,3-dione?
1-butyl-5-iodoindole-2,3-dione has a molecular weight of 329.14 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-iodoindole-2,3-dione is sourced from PubChem (CID 11515424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).