[2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite

C16H9N2O8S2- — CID 135972130

IUPAC[2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite
SMILESO=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(OS(=O)[O-])cc21
InChIInChI=1S/C16H10N2O8S2/c19-15-9-5-7(26-27(21)22)1-3-11(9)17-13(15)14-16(20)10-6-8(28(23,24)25)2-4-12(10)18-14/h1-6,18,20H,(H,21,22)(H,23,24,25)/p-1
InChIKeyOQSDPSTUEOMXHL-UHFFFAOYSA-M
MW421.39 g/mol
LogP1.61
Rot. Bonds4

About [2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite

[2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite (PubChem CID 135972130) has the molecular formula C16H9N2O8S2- and a molecular weight of 421.39 g/mol. Its IUPAC name is [2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite.

Molecular Properties

Compound Name[2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite
PubChem CID135972130
Molecular FormulaC16H9N2O8S2-
Molecular Weight421.39 g/mol
Exact Mass420.98
IUPAC Name[2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite
SMILESO=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(OS(=O)[O-])cc21
InChIInChI=1S/C16H10N2O8S2/c19-15-9-5-7(26-27(21)22)1-3-11(9)17-13(15)14-16(20)10-6-8(28(23,24)25)2-4-12(10)18-14/h1-6,18,20H,(H,21,22)(H,23,24,25)/p-1
InChIKeyOQSDPSTUEOMXHL-UHFFFAOYSA-M
XLogP1.61
TPSA169.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite?
The IUPAC name of [2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite (CID 135972130) is [2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite.
What is the SMILES notation for [2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite?
The canonical SMILES for [2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite is O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(OS(=O)[O-])cc21.
What is the InChIKey of [2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite?
The InChIKey is OQSDPSTUEOMXHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10N2O8S2/c19-15-9-5-7(26-27(21)22)1-3-11(9)17-13(15)14-16(20)10-6-8(28(23,24)25)2-4-12(10)18-14/h1-6,18,20H,(H,21,22)(H,23,24,25)/p-1.
What are the key properties of [2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite?
[2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite has a molecular weight of 421.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite is sourced from PubChem (CID 135972130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).