sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate

C16H9N2NaO5S — CID 135443448

IUPACsodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate
SMILESO=C1C(c2c(O)[nH]c3ccc(S(=O)(=O)[O-])cc23)=Nc2ccccc21.[Na+]
InChIInChI=1S/C16H10N2O5S.Na/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20;/h1-7,18,20H,(H,21,22,23);/q;+1/p-1
InChIKeyAEXBCOHXODIJFZ-UHFFFAOYSA-M
MW364.31 g/mol
LogP-0.90
Rot. Bonds2

About sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate

sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate (PubChem CID 135443448) has the molecular formula C16H9N2NaO5S and a molecular weight of 364.31 g/mol. Its IUPAC name is sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate
PubChem CID135443448
Molecular FormulaC16H9N2NaO5S
Molecular Weight364.31 g/mol
Exact Mass364.01
IUPAC Namesodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate
SMILESO=C1C(c2c(O)[nH]c3ccc(S(=O)(=O)[O-])cc23)=Nc2ccccc21.[Na+]
InChIInChI=1S/C16H10N2O5S.Na/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20;/h1-7,18,20H,(H,21,22,23);/q;+1/p-1
InChIKeyAEXBCOHXODIJFZ-UHFFFAOYSA-M
XLogP-0.90
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate (CID 135443448) is sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate is O=C1C(c2c(O)[nH]c3ccc(S(=O)(=O)[O-])cc23)=Nc2ccccc21.[Na+].
What is the InChIKey of sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate?
The InChIKey is AEXBCOHXODIJFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10N2O5S.Na/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20;/h1-7,18,20H,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate?
sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate has a molecular weight of 364.31 g/mol, XLogP of -0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate is sourced from PubChem (CID 135443448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).