2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid

C16H10N2O8S2 — CID 136632797

IUPAC2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid
SMILESO=C1C(c2[nH]c3cc(S(=O)(=O)O)ccc3c2O)=Nc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C16H10N2O8S2/c19-15-9-3-1-7(27(21,22)23)5-11(9)17-13(15)14-16(20)10-4-2-8(28(24,25)26)6-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)
InChIKeyAVMKKKNJFGMFPN-UHFFFAOYSA-N
MW422.40 g/mol
LogP1.68
Rot. Bonds3

About 2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid

2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid (PubChem CID 136632797) has the molecular formula C16H10N2O8S2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid
PubChem CID136632797
Molecular FormulaC16H10N2O8S2
Molecular Weight422.40 g/mol
Exact Mass421.99
IUPAC Name2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid
SMILESO=C1C(c2[nH]c3cc(S(=O)(=O)O)ccc3c2O)=Nc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C16H10N2O8S2/c19-15-9-3-1-7(27(21,22)23)5-11(9)17-13(15)14-16(20)10-4-2-8(28(24,25)26)6-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)
InChIKeyAVMKKKNJFGMFPN-UHFFFAOYSA-N
XLogP1.68
TPSA174.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2-(6-tert-butyl-3-hydroxy-1H-indol-2-yl)indol-3-one
CID 135581724
2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
CID 4019563
3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid
CID 146368243
2-(3-hydroxy-1H-indol-2-yl)indol-3-one
CID 10215
[2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite
CID 135972130
3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
CID 14550091
2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid
CID 175027656
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
37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
CID 136722617
3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
CID 22642147
8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid
CID 10085758

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid?
The IUPAC name of 2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid (CID 136632797) is 2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid.
What is the SMILES notation for 2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid?
The canonical SMILES for 2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid is O=C1C(c2[nH]c3cc(S(=O)(=O)O)ccc3c2O)=Nc2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid?
The InChIKey is AVMKKKNJFGMFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O8S2/c19-15-9-3-1-7(27(21,22)23)5-11(9)17-13(15)14-16(20)10-4-2-8(28(24,25)26)6-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26).
What are the key properties of 2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid?
2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid has a molecular weight of 422.40 g/mol, XLogP of 1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid is sourced from PubChem (CID 136632797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).