sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid

C16H10N2NaO8S2+ — CID 135436515

IUPACsodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid
SMILESO=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21.[Na+]
InChIInChI=1S/C16H10N2O8S2.Na/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);/q;+1
InChIKeyGSFNWGKBQZDYCL-UHFFFAOYSA-N
MW445.39 g/mol
LogP-1.31
Rot. Bonds3

About sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid

sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid (PubChem CID 135436515) has the molecular formula C16H10N2NaO8S2+ and a molecular weight of 445.39 g/mol. Its IUPAC name is sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid.

Molecular Properties

Compound Namesodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid
PubChem CID135436515
Molecular FormulaC16H10N2NaO8S2+
Molecular Weight445.39 g/mol
Exact Mass444.98
IUPAC Namesodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid
SMILESO=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21.[Na+]
InChIInChI=1S/C16H10N2O8S2.Na/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);/q;+1
InChIKeyGSFNWGKBQZDYCL-UHFFFAOYSA-N
XLogP-1.31
TPSA174.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 5-1.31
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

Indigo
CID 10215
Indigo carmine
CID 2723854
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
Indigo carmine anion
CID 4019563

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid?
The IUPAC name of sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid (CID 135436515) is sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid.
What is the SMILES notation for sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid?
The canonical SMILES for sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid is O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21.[Na+].
What is the InChIKey of sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid?
The InChIKey is GSFNWGKBQZDYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O8S2.Na/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);/q;+1.
What are the key properties of sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid?
sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid has a molecular weight of 445.39 g/mol, XLogP of -1.31, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid is sourced from PubChem (CID 135436515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).