2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile

C17H12ClFN2O3S — CID 170427851

IUPAC2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(O)C#N)cc(Cl)c(F)c32)cc1
InChIInChI=1S/C17H12ClFN2O3S/c1-10-2-4-11(5-3-10)25(23,24)21-7-6-12-13(15(22)9-20)8-14(18)16(19)17(12)21/h2-8,15,22H,1H3
InChIKeyOXRIMQPSSSAICG-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.54
Rot. Bonds3

About 2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile

2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile (PubChem CID 170427851) has the molecular formula C17H12ClFN2O3S and a molecular weight of 378.81 g/mol. Its IUPAC name is 2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile
PubChem CID170427851
Molecular FormulaC17H12ClFN2O3S
Molecular Weight378.81 g/mol
Exact Mass378.02
IUPAC Name2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(O)C#N)cc(Cl)c(F)c32)cc1
InChIInChI=1S/C17H12ClFN2O3S/c1-10-2-4-11(5-3-10)25(23,24)21-7-6-12-13(15(22)9-20)8-14(18)16(19)17(12)21/h2-8,15,22H,1H3
InChIKeyOXRIMQPSSSAICG-UHFFFAOYSA-N
XLogP3.54
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile?
The IUPAC name of 2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile (CID 170427851) is 2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile.
What is the SMILES notation for 2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile?
The canonical SMILES for 2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile is Cc1ccc(S(=O)(=O)n2ccc3c(C(O)C#N)cc(Cl)c(F)c32)cc1.
What is the InChIKey of 2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile?
The InChIKey is OXRIMQPSSSAICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3S/c1-10-2-4-11(5-3-10)25(23,24)21-7-6-12-13(15(22)9-20)8-14(18)16(19)17(12)21/h2-8,15,22H,1H3.
What are the key properties of 2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile?
2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile has a molecular weight of 378.81 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-7-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-hydroxyacetonitrile is sourced from PubChem (CID 170427851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).