3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid

C12H7Cl2N3O3S — CID 175157801

IUPAC3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid
SMILESO=S(=O)(O)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21
InChIInChI=1S/C12H7Cl2N3O3S/c13-9-5-15-12(14)16-11(9)8-6-17(21(18,19)20)10-4-2-1-3-7(8)10/h1-6H,(H,18,19,20)
InChIKeyNAVSLARRBOKPDX-UHFFFAOYSA-N
MW344.18 g/mol
LogP3.06
Rot. Bonds2

About 3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid

3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid (PubChem CID 175157801) has the molecular formula C12H7Cl2N3O3S and a molecular weight of 344.18 g/mol. Its IUPAC name is 3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid
PubChem CID175157801
Molecular FormulaC12H7Cl2N3O3S
Molecular Weight344.18 g/mol
Exact Mass342.96
IUPAC Name3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid
SMILESO=S(=O)(O)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21
InChIInChI=1S/C12H7Cl2N3O3S/c13-9-5-15-12(14)16-11(9)8-6-17(21(18,19)20)10-4-2-1-3-7(8)10/h1-6H,(H,18,19,20)
InChIKeyNAVSLARRBOKPDX-UHFFFAOYSA-N
XLogP3.06
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid?
The IUPAC name of 3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid (CID 175157801) is 3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid.
What is the SMILES notation for 3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid?
The canonical SMILES for 3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid is O=S(=O)(O)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21.
What is the InChIKey of 3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid?
The InChIKey is NAVSLARRBOKPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3O3S/c13-9-5-15-12(14)16-11(9)8-6-17(21(18,19)20)10-4-2-1-3-7(8)10/h1-6H,(H,18,19,20).
What are the key properties of 3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid?
3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid has a molecular weight of 344.18 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloropyrimidin-4-yl)indole-1-sulfonic acid is sourced from PubChem (CID 175157801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).