2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate

C16H8N2O8S2-2 — CID 4019563

IUPAC2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
SMILESO=C1C(c2[nH]c3ccc(S(=O)(=O)[O-])cc3c2O)=Nc2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)/p-2
InChIKeyJMEVHYCNAPFOAB-UHFFFAOYSA-L
MW420.38 g/mol
LogP1.00
Rot. Bonds3

About 2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate

2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate (PubChem CID 4019563) has the molecular formula C16H8N2O8S2-2 and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate.

Molecular Properties

Compound Name2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
PubChem CID4019563
Molecular FormulaC16H8N2O8S2-2
Molecular Weight420.38 g/mol
Exact Mass419.97
IUPAC Name2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
SMILESO=C1C(c2[nH]c3ccc(S(=O)(=O)[O-])cc3c2O)=Nc2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)/p-2
InChIKeyJMEVHYCNAPFOAB-UHFFFAOYSA-L
XLogP1.00
TPSA179.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Indigo
CID 10215
Indigo carmine
CID 2723854
FD&C blue 2
CID 135436515
Indirubin-5-sulfonate
CID 3708
C.I. Pigment Blue 63
CID 61842
Indigotindisulfonic acid
CID 3705
Indirubin derivative, 8
CID 403170
Indirubin derivative, 33
CID 403171
Indirubin derivative, 22
CID 135423101
sodium 2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonate
CID 135443448
1H-Indole-5,7-disulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-
CID 105483
(2E)-7-acetyl-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one
CID 135423683

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate?
The IUPAC name of 2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate (CID 4019563) is 2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate.
What is the SMILES notation for 2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate?
The canonical SMILES for 2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate is O=C1C(c2[nH]c3ccc(S(=O)(=O)[O-])cc3c2O)=Nc2ccc(S(=O)(=O)[O-])cc21.
What is the InChIKey of 2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate?
The InChIKey is JMEVHYCNAPFOAB-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)/p-2.
What are the key properties of 2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate?
2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate has a molecular weight of 420.38 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate is sourced from PubChem (CID 4019563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).