3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid

C16H10N2O8S3 — CID 146368243

IUPAC3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid
SMILESO=C1C(c2[nH]c3c(S)cc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C16H10N2O8S3/c19-15-8-3-6(28(21,22)23)1-2-10(8)17-13(15)14-16(20)9-4-7(29(24,25)26)5-11(27)12(9)18-14/h1-5,18,20,27H,(H,21,22,23)(H,24,25,26)
InChIKeyKJWQEIZUADXAQE-UHFFFAOYSA-N
MW454.46 g/mol
LogP1.97
Rot. Bonds3

About 3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid

3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid (PubChem CID 146368243) has the molecular formula C16H10N2O8S3 and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid
PubChem CID146368243
Molecular FormulaC16H10N2O8S3
Molecular Weight454.46 g/mol
Exact Mass453.96
IUPAC Name3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid
SMILESO=C1C(c2[nH]c3c(S)cc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C16H10N2O8S3/c19-15-8-3-6(28(21,22)23)1-2-10(8)17-13(15)14-16(20)9-4-7(29(24,25)26)5-11(27)12(9)18-14/h1-5,18,20,27H,(H,21,22,23)(H,24,25,26)
InChIKeyKJWQEIZUADXAQE-UHFFFAOYSA-N
XLogP1.97
TPSA174.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
CID 4019563
2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid
CID 136632797
2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid
CID 175027656
[2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite
CID 135972130
5-ethynyl-2-(5-ethynyl-3-hydroxy-1H-indol-2-yl)indol-3-one
CID 177407103
2-(3-hydroxy-5-methoxy-1H-indol-2-yl)-5-methoxyindol-3-one
CID 135404314
disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate
CID 172846316
3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
CID 14550091
2-(3-hydroxy-1H-indol-2-yl)indol-3-one
CID 10215
6-tert-butyl-2-(6-tert-butyl-3-hydroxy-1H-indol-2-yl)indol-3-one
CID 135581724
sodium;hydride;3-hydroxy-4-sulfanylbenzenesulfonic acid
CID 173214888
5-fluoro-2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-one
CID 135873274

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid?
The IUPAC name of 3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid (CID 146368243) is 3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid.
What is the SMILES notation for 3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid?
The canonical SMILES for 3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid is O=C1C(c2[nH]c3c(S)cc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid?
The InChIKey is KJWQEIZUADXAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O8S3/c19-15-8-3-6(28(21,22)23)1-2-10(8)17-13(15)14-16(20)9-4-7(29(24,25)26)5-11(27)12(9)18-14/h1-5,18,20,27H,(H,21,22,23)(H,24,25,26).
What are the key properties of 3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid?
3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid has a molecular weight of 454.46 g/mol, XLogP of 1.97, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid is sourced from PubChem (CID 146368243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).