4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile

C19H15ClF2N2O3S — CID 24986126

IUPAC4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(OCCn2c(C(F)F)cc3c(Cl)c(C#N)ccc32)cc1
InChIInChI=1S/C19H15ClF2N2O3S/c1-28(25,26)14-5-3-13(4-6-14)27-9-8-24-16-7-2-12(11-23)18(20)15(16)10-17(24)19(21)22/h2-7,10,19H,8-9H2,1H3
InChIKeyDDWLBYJKOXQQJE-UHFFFAOYSA-N
MW424.86 g/mol
LogP4.59
Rot. Bonds6

About 4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile

4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile (PubChem CID 24986126) has the molecular formula C19H15ClF2N2O3S and a molecular weight of 424.86 g/mol. Its IUPAC name is 4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile
PubChem CID24986126
Molecular FormulaC19H15ClF2N2O3S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Name4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(OCCn2c(C(F)F)cc3c(Cl)c(C#N)ccc32)cc1
InChIInChI=1S/C19H15ClF2N2O3S/c1-28(25,26)14-5-3-13(4-6-14)27-9-8-24-16-7-2-12(11-23)18(20)15(16)10-17(24)19(21)22/h2-7,10,19H,8-9H2,1H3
InChIKeyDDWLBYJKOXQQJE-UHFFFAOYSA-N
XLogP4.59
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile (CID 24986126) is 4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile is CS(=O)(=O)c1ccc(OCCn2c(C(F)F)cc3c(Cl)c(C#N)ccc32)cc1.
What is the InChIKey of 4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile?
The InChIKey is DDWLBYJKOXQQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O3S/c1-28(25,26)14-5-3-13(4-6-14)27-9-8-24-16-7-2-12(11-23)18(20)15(16)10-17(24)19(21)22/h2-7,10,19H,8-9H2,1H3.
What are the key properties of 4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile?
4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile has a molecular weight of 424.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(difluoromethyl)-1-[2-(4-methylsulfonylphenoxy)ethyl]indole-5-carbonitrile is sourced from PubChem (CID 24986126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).