sodium 1-acetyl-2,3-dihydroindole-5-sulfinate

C10H10NNaO3S — CID 114287127

IUPACsodium 1-acetyl-2,3-dihydroindole-5-sulfinate
SMILESCC(=O)N1CCc2cc(S(=O)[O-])ccc21.[Na+]
InChIInChI=1S/C10H11NO3S.Na/c1-7(12)11-5-4-8-6-9(15(13)14)2-3-10(8)11;/h2-3,6H,4-5H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyKKGPRDLIXBICQZ-UHFFFAOYSA-M
MW247.25 g/mol
LogP-2.16
Rot. Bonds1

About sodium 1-acetyl-2,3-dihydroindole-5-sulfinate

sodium 1-acetyl-2,3-dihydroindole-5-sulfinate (PubChem CID 114287127) has the molecular formula C10H10NNaO3S and a molecular weight of 247.25 g/mol. Its IUPAC name is sodium 1-acetyl-2,3-dihydroindole-5-sulfinate.

Molecular Properties

Compound Namesodium 1-acetyl-2,3-dihydroindole-5-sulfinate
PubChem CID114287127
Molecular FormulaC10H10NNaO3S
Molecular Weight247.25 g/mol
Exact Mass247.03
IUPAC Namesodium 1-acetyl-2,3-dihydroindole-5-sulfinate
SMILESCC(=O)N1CCc2cc(S(=O)[O-])ccc21.[Na+]
InChIInChI=1S/C10H11NO3S.Na/c1-7(12)11-5-4-8-6-9(15(13)14)2-3-10(8)11;/h2-3,6H,4-5H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyKKGPRDLIXBICQZ-UHFFFAOYSA-M
XLogP-2.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-2.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate
CID 165449431
methane;1-(5-methyl-2,3-dihydroindol-1-yl)ethanone
CID 159834618
1-(5-morpholin-4-yl-2,3-dihydroindol-1-yl)ethanone
CID 71684022
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
1-(5-sulfinato-2,3-dihydroindol-1-yl)ethanone;zinc
CID 145441295
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
(1-acetyl-2,3-dihydroindol-5-yl)sulfonylformamide
CID 117038028
1-acetyl-2,3-dihydroindole-5-sulfonohydrazide
CID 43476939
1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
CID 117033391
1-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 117036710
1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 3647350

Frequently Asked Questions

What is the IUPAC name of sodium 1-acetyl-2,3-dihydroindole-5-sulfinate?
The IUPAC name of sodium 1-acetyl-2,3-dihydroindole-5-sulfinate (CID 114287127) is sodium 1-acetyl-2,3-dihydroindole-5-sulfinate.
What is the SMILES notation for sodium 1-acetyl-2,3-dihydroindole-5-sulfinate?
The canonical SMILES for sodium 1-acetyl-2,3-dihydroindole-5-sulfinate is CC(=O)N1CCc2cc(S(=O)[O-])ccc21.[Na+].
What is the InChIKey of sodium 1-acetyl-2,3-dihydroindole-5-sulfinate?
The InChIKey is KKGPRDLIXBICQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO3S.Na/c1-7(12)11-5-4-8-6-9(15(13)14)2-3-10(8)11;/h2-3,6H,4-5H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 1-acetyl-2,3-dihydroindole-5-sulfinate?
sodium 1-acetyl-2,3-dihydroindole-5-sulfinate has a molecular weight of 247.25 g/mol, XLogP of -2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-acetyl-2,3-dihydroindole-5-sulfinate is sourced from PubChem (CID 114287127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).