5-butyl-1H-indole-2,3-dione

C12H13NO2 — CID 3082129

IUPAC5-butyl-1H-indole-2,3-dione
SMILESCCCCc1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C12H13NO2/c1-2-3-4-8-5-6-10-9(7-8)11(14)12(15)13-10/h5-7H,2-4H2,1H3,(H,13,14,15)
InChIKeyWIEJKTTWCGNQHH-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.16
Rot. Bonds3

About 5-butyl-1H-indole-2,3-dione

5-butyl-1H-indole-2,3-dione (PubChem CID 3082129) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 5-butyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-butyl-1H-indole-2,3-dione
PubChem CID3082129
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name5-butyl-1H-indole-2,3-dione
SMILESCCCCc1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C12H13NO2/c1-2-3-4-8-5-6-10-9(7-8)11(14)12(15)13-10/h5-7H,2-4H2,1H3,(H,13,14,15)
InChIKeyWIEJKTTWCGNQHH-UHFFFAOYSA-N
XLogP2.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-butyl-1H-indole-2,3-dione?
The IUPAC name of 5-butyl-1H-indole-2,3-dione (CID 3082129) is 5-butyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-butyl-1H-indole-2,3-dione?
The canonical SMILES for 5-butyl-1H-indole-2,3-dione is CCCCc1ccc2c(c1)C(=O)C(=O)N2.
What is the InChIKey of 5-butyl-1H-indole-2,3-dione?
The InChIKey is WIEJKTTWCGNQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-3-4-8-5-6-10-9(7-8)11(14)12(15)13-10/h5-7H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 5-butyl-1H-indole-2,3-dione?
5-butyl-1H-indole-2,3-dione has a molecular weight of 203.24 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1H-indole-2,3-dione is sourced from PubChem (CID 3082129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).