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

C16H12N2O8S2 — CID 14550091

IUPAC3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[nH]c(-c3[nH]c4ccc(S(=O)(=O)O)cc4c3O)c(O)c2c1
InChIInChI=1S/C16H12N2O8S2/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/h1-6,17-20H,(H,21,22,23)(H,24,25,26)
InChIKeyOXJBWODAZWWGTP-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.22
Rot. Bonds3

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

3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid (PubChem CID 14550091) has the molecular formula C16H12N2O8S2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
PubChem CID14550091
Molecular FormulaC16H12N2O8S2
Molecular Weight424.41 g/mol
Exact Mass424.00
IUPAC Name3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[nH]c(-c3[nH]c4ccc(S(=O)(=O)O)cc4c3O)c(O)c2c1
InChIInChI=1S/C16H12N2O8S2/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/h1-6,17-20H,(H,21,22,23)(H,24,25,26)
InChIKeyOXJBWODAZWWGTP-UHFFFAOYSA-N
XLogP2.22
TPSA180.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindol-5-yl] sulfite
CID 135972130
2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
CID 4019563
2-methyl-3-propyl-1H-indole-5-sulfonic acid
CID 50887921
CID 87440043
CID 87440043
2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid
CID 136632797
CID 131863122
CID 131863122
1,4-dihydroxynaphthalene-2,7-disulfonic acid
CID 151440916
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid
CID 154432622
4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
CID 87498912
3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid
CID 135856088
CID 87256464
CID 87256464
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid?
The IUPAC name of 3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid (CID 14550091) is 3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid.
What is the SMILES notation for 3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid?
The canonical SMILES for 3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid is O=S(=O)(O)c1ccc2[nH]c(-c3[nH]c4ccc(S(=O)(=O)O)cc4c3O)c(O)c2c1.
What is the InChIKey of 3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid?
The InChIKey is OXJBWODAZWWGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O8S2/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/h1-6,17-20H,(H,21,22,23)(H,24,25,26).
What are the key properties of 3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid?
3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid has a molecular weight of 424.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid is sourced from PubChem (CID 14550091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).