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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).