sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate

C13H12NNaO7S — CID 129218513

IUPACsodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate
SMILESCC(C)OC(=O)CN1C(=O)C(=O)c2cc(S(=O)(=O)[O-])ccc21.[Na+]
InChIInChI=1S/C13H13NO7S.Na/c1-7(2)21-11(15)6-14-10-4-3-8(22(18,19)20)5-9(10)12(16)13(14)17;/h3-5,7H,6H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyHLLBDZHUSCRCLV-UHFFFAOYSA-M
MW349.30 g/mol
LogP-2.92
Rot. Bonds4

About sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate

sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate (PubChem CID 129218513) has the molecular formula C13H12NNaO7S and a molecular weight of 349.30 g/mol. Its IUPAC name is sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate.

Molecular Properties

Compound Namesodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate
PubChem CID129218513
Molecular FormulaC13H12NNaO7S
Molecular Weight349.30 g/mol
Exact Mass349.02
IUPAC Namesodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate
SMILESCC(C)OC(=O)CN1C(=O)C(=O)c2cc(S(=O)(=O)[O-])ccc21.[Na+]
InChIInChI=1S/C13H13NO7S.Na/c1-7(2)21-11(15)6-14-10-4-3-8(22(18,19)20)5-9(10)12(16)13(14)17;/h3-5,7H,6H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyHLLBDZHUSCRCLV-UHFFFAOYSA-M
XLogP-2.92
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 5-2.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 1-[(2,5-dimethylphenyl)methyl]-2,3-dioxoindole-5-sulfonate
CID 129218500
[(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804446
2-(5-methoxy-2,3-dioxoindol-1-yl)-N-propan-2-ylacetamide
CID 61355137
5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione
CID 79395662
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
propan-2-yl 2-(4,7-dichloro-2,3-dioxoindol-1-yl)acetate
CID 106988552
N-carbamoyl-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
CID 61355136
2-(5-bromo-2,3-dioxoindol-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 61487892
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8576627
acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate
CID 156828467
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8576727
2-(5-methyl-2,3-dioxoindol-1-yl)-N-pentan-3-ylacetamide
CID 61490183

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate?
The IUPAC name of sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate (CID 129218513) is sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate.
What is the SMILES notation for sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate?
The canonical SMILES for sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate is CC(C)OC(=O)CN1C(=O)C(=O)c2cc(S(=O)(=O)[O-])ccc21.[Na+].
What is the InChIKey of sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate?
The InChIKey is HLLBDZHUSCRCLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO7S.Na/c1-7(2)21-11(15)6-14-10-4-3-8(22(18,19)20)5-9(10)12(16)13(14)17;/h3-5,7H,6H2,1-2H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate?
sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate has a molecular weight of 349.30 g/mol, XLogP of -2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dioxo-1-(2-oxo-2-propan-2-yloxyethyl)indole-5-sulfonate is sourced from PubChem (CID 129218513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).