1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione

C12H12FNO4 — CID 82850929

IUPAC1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione
SMILESCc1cc(F)c2c(c1)C(=O)C(=O)N2CC(O)CO
InChIInChI=1S/C12H12FNO4/c1-6-2-8-10(9(13)3-6)14(4-7(16)5-15)12(18)11(8)17/h2-3,7,15-16H,4-5H2,1H3
InChIKeyKLURKYWTJJFPJX-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.02
Rot. Bonds3

About 1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione

1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione (PubChem CID 82850929) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione
PubChem CID82850929
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione
SMILESCc1cc(F)c2c(c1)C(=O)C(=O)N2CC(O)CO
InChIInChI=1S/C12H12FNO4/c1-6-2-8-10(9(13)3-6)14(4-7(16)5-15)12(18)11(8)17/h2-3,7,15-16H,4-5H2,1H3
InChIKeyKLURKYWTJJFPJX-UHFFFAOYSA-N
XLogP0.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.02
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)-7-fluoro-5-methylindole-2,3-dione?
The IUPAC name of 1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione (CID 82850929) is 1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione is Cc1cc(F)c2c(c1)C(=O)C(=O)N2CC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione?
The InChIKey is KLURKYWTJJFPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-6-2-8-10(9(13)3-6)14(4-7(16)5-15)12(18)11(8)17/h2-3,7,15-16H,4-5H2,1H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione?
1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione has a molecular weight of 253.23 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione is sourced from PubChem (CID 82850929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).