2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid

C16H10N2O5S2 — CID 175027656

IUPAC2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid
SMILESO=C1C(c2[nH]c3c(c2O)CC(=S)C=C3)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C16H10N2O5S2/c19-15-9-5-7(24)1-3-11(9)17-13(15)14-16(20)10-6-8(25(21,22)23)2-4-12(10)18-14/h1-4,6,17,19H,5H2,(H,21,22,23)
InChIKeyUMSKHFDOVKTCSS-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.22
Rot. Bonds2

About 2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid

2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid (PubChem CID 175027656) has the molecular formula C16H10N2O5S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid.

Molecular Properties

Compound Name2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid
PubChem CID175027656
Molecular FormulaC16H10N2O5S2
Molecular Weight374.40 g/mol
Exact Mass374.00
IUPAC Name2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid
SMILESO=C1C(c2[nH]c3c(c2O)CC(=S)C=C3)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C16H10N2O5S2/c19-15-9-5-7(24)1-3-11(9)17-13(15)14-16(20)10-6-8(25(21,22)23)2-4-12(10)18-14/h1-4,6,17,19H,5H2,(H,21,22,23)
InChIKeyUMSKHFDOVKTCSS-UHFFFAOYSA-N
XLogP2.22
TPSA119.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid
CID 146368243
2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid
CID 136632797
2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
CID 4019563
[2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite
CID 135972130
disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate
CID 172846316
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
2-(3-hydroxy-1H-indol-2-yl)indol-3-one
CID 10215
3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
CID 14550091
10-oxo-9H-anthracene-2,6-disulfonic acid
CID 169091723
2,3-dioxo-1H-indole-5-sulfonic acid;hydrochloride
CID 87793086
CID 88515722
CID 88515722

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid?
The IUPAC name of 2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid (CID 175027656) is 2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid.
What is the SMILES notation for 2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid?
The canonical SMILES for 2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid is O=C1C(c2[nH]c3c(c2O)CC(=S)C=C3)=Nc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid?
The InChIKey is UMSKHFDOVKTCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5S2/c19-15-9-5-7(24)1-3-11(9)17-13(15)14-16(20)10-6-8(25(21,22)23)2-4-12(10)18-14/h1-4,6,17,19H,5H2,(H,21,22,23).
What are the key properties of 2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid?
2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid has a molecular weight of 374.40 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid is sourced from PubChem (CID 175027656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).