6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione

C13H14N2O4 — CID 106669917

IUPAC6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(N3CC(O)C(O)C3)cc21
InChIInChI=1S/C13H14N2O4/c1-14-9-4-7(15-5-10(16)11(17)6-15)2-3-8(9)12(18)13(14)19/h2-4,10-11,16-17H,5-6H2,1H3
InChIKeyQZBUQVNLXIVBMO-UHFFFAOYSA-N
MW262.26 g/mol
LogP-0.61
Rot. Bonds1

About 6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione

6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione (PubChem CID 106669917) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione.

Molecular Properties

Compound Name6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione
PubChem CID106669917
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(N3CC(O)C(O)C3)cc21
InChIInChI=1S/C13H14N2O4/c1-14-9-4-7(15-5-10(16)11(17)6-15)2-3-8(9)12(18)13(14)19/h2-4,10-11,16-17H,5-6H2,1H3
InChIKeyQZBUQVNLXIVBMO-UHFFFAOYSA-N
XLogP-0.61
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-dimethylmorpholin-4-yl)-1-methylindole-2,3-dione
CID 81309267
6-(3,4-dimethylpiperazin-1-yl)-1-methylindole-2,3-dione
CID 81309126
1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione
CID 81309050
1-methyl-6-(2,2,6-trimethylmorpholin-4-yl)indole-2,3-dione
CID 81300850
6-(4,4-dimethylazepan-1-yl)-1-methylindole-2,3-dione
CID 81301722
6-(4-ethylazepan-1-yl)-1-methylindole-2,3-dione
CID 81301421
6-(2,5-dimethylmorpholin-4-yl)-1-methylindole-2,3-dione
CID 81308757
6-bromo-1-methylindole-2,3-dione;ethane
CID 144701236
6-bromo-1-methylindole-2,3-dione;ethane
CID 144702232
1-methyl-6-(2-propylpiperidin-1-yl)indole-2,3-dione
CID 83044090
1-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]indole-2,3-dione
CID 81300341
2,7-bis[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]fluoren-9-one
CID 67164232

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione?
The IUPAC name of 6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione (CID 106669917) is 6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione.
What is the SMILES notation for 6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione?
The canonical SMILES for 6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione is CN1C(=O)C(=O)c2ccc(N3CC(O)C(O)C3)cc21.
What is the InChIKey of 6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione?
The InChIKey is QZBUQVNLXIVBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-14-9-4-7(15-5-10(16)11(17)6-15)2-3-8(9)12(18)13(14)19/h2-4,10-11,16-17H,5-6H2,1H3.
What are the key properties of 6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione?
6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione has a molecular weight of 262.26 g/mol, XLogP of -0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydroxypyrrolidin-1-yl)-1-methylindole-2,3-dione is sourced from PubChem (CID 106669917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).