5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole

C22H25F2NO2S — CID 173217893

IUPAC5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole
SMILESCc1c(C(C)C(C)(C)C)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc2n1C
InChIInChI=1S/C22H25F2NO2S/c1-13(22(3,4)5)21-14(2)25(6)20-8-7-17(12-19(20)21)28(26,27)18-10-15(23)9-16(24)11-18/h7-13H,1-6H3
InChIKeyXLECVSDQNLHVFW-UHFFFAOYSA-N
MW405.51 g/mol
LogP5.75
Rot. Bonds3

About 5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole

5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole (PubChem CID 173217893) has the molecular formula C22H25F2NO2S and a molecular weight of 405.51 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole
PubChem CID173217893
Molecular FormulaC22H25F2NO2S
Molecular Weight405.51 g/mol
Exact Mass405.16
IUPAC Name5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole
SMILESCc1c(C(C)C(C)(C)C)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc2n1C
InChIInChI=1S/C22H25F2NO2S/c1-13(22(3,4)5)21-14(2)25(6)20-8-7-17(12-19(20)21)28(26,27)18-10-15(23)9-16(24)11-18/h7-13H,1-6H3
InChIKeyXLECVSDQNLHVFW-UHFFFAOYSA-N
XLogP5.75
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole?
The IUPAC name of 5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole (CID 173217893) is 5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole.
What is the SMILES notation for 5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole?
The canonical SMILES for 5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole is Cc1c(C(C)C(C)(C)C)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc2n1C.
What is the InChIKey of 5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole?
The InChIKey is XLECVSDQNLHVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO2S/c1-13(22(3,4)5)21-14(2)25(6)20-8-7-17(12-19(20)21)28(26,27)18-10-15(23)9-16(24)11-18/h7-13H,1-6H3.
What are the key properties of 5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole?
5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole has a molecular weight of 405.51 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)sulfonyl-3-(3,3-dimethylbutan-2-yl)-1,2-dimethylindole is sourced from PubChem (CID 173217893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).