5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde

C22H15ClFNO3S — CID 102107222

IUPAC5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2c(C=O)c(-c3ccccc3F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H15ClFNO3S/c1-14-6-9-16(10-7-14)29(27,28)25-20-11-8-15(23)12-18(20)22(21(25)13-26)17-4-2-3-5-19(17)24/h2-13H,1H3
InChIKeyVKPRMEOOFBYMLY-UHFFFAOYSA-N
MW427.88 g/mol
LogP5.46
Rot. Bonds4

About 5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde

5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde (PubChem CID 102107222) has the molecular formula C22H15ClFNO3S and a molecular weight of 427.88 g/mol. Its IUPAC name is 5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde
PubChem CID102107222
Molecular FormulaC22H15ClFNO3S
Molecular Weight427.88 g/mol
Exact Mass427.04
IUPAC Name5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2c(C=O)c(-c3ccccc3F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H15ClFNO3S/c1-14-6-9-16(10-7-14)29(27,28)25-20-11-8-15(23)12-18(20)22(21(25)13-26)17-4-2-3-5-19(17)24/h2-13H,1H3
InChIKeyVKPRMEOOFBYMLY-UHFFFAOYSA-N
XLogP5.46
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde?
The IUPAC name of 5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde (CID 102107222) is 5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde?
The canonical SMILES for 5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde is Cc1ccc(S(=O)(=O)n2c(C=O)c(-c3ccccc3F)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde?
The InChIKey is VKPRMEOOFBYMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO3S/c1-14-6-9-16(10-7-14)29(27,28)25-20-11-8-15(23)12-18(20)22(21(25)13-26)17-4-2-3-5-19(17)24/h2-13H,1H3.
What are the key properties of 5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde?
5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde has a molecular weight of 427.88 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylindole-2-carbaldehyde is sourced from PubChem (CID 102107222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).