1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione

C13H15NO4 — CID 82850558

IUPAC1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione
SMILESCCc1ccc2c(c1)C(=O)C(=O)N2CC(O)CO
InChIInChI=1S/C13H15NO4/c1-2-8-3-4-11-10(5-8)12(17)13(18)14(11)6-9(16)7-15/h3-5,9,15-16H,2,6-7H2,1H3
InChIKeyWBOXPFKLHIWGKR-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.13
Rot. Bonds4

About 1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione

1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione (PubChem CID 82850558) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione
PubChem CID82850558
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione
SMILESCCc1ccc2c(c1)C(=O)C(=O)N2CC(O)CO
InChIInChI=1S/C13H15NO4/c1-2-8-3-4-11-10(5-8)12(17)13(18)14(11)6-9(16)7-15/h3-5,9,15-16H,2,6-7H2,1H3
InChIKeyWBOXPFKLHIWGKR-UHFFFAOYSA-N
XLogP0.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione?
The IUPAC name of 1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione (CID 82850558) is 1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione is CCc1ccc2c(c1)C(=O)C(=O)N2CC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione?
The InChIKey is WBOXPFKLHIWGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-8-3-4-11-10(5-8)12(17)13(18)14(11)6-9(16)7-15/h3-5,9,15-16H,2,6-7H2,1H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione?
1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione has a molecular weight of 249.27 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-5-ethylindole-2,3-dione is sourced from PubChem (CID 82850558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).