tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate

C24H24FN3O4S — CID 118065605

IUPACtert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1-c1cn(S(=O)(=O)c2ccccc2)c2cc(F)ccc12
InChIInChI=1S/C24H24FN3O4S/c1-15-22(16(2)28(26-15)23(29)32-24(3,4)5)20-14-27(21-13-17(25)11-12-19(20)21)33(30,31)18-9-7-6-8-10-18/h6-14H,1-5H3
InChIKeyXYIMPRZVSNHVSQ-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.28
Rot. Bonds3

About tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate

tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate (PubChem CID 118065605) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate
PubChem CID118065605
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Nametert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1-c1cn(S(=O)(=O)c2ccccc2)c2cc(F)ccc12
InChIInChI=1S/C24H24FN3O4S/c1-15-22(16(2)28(26-15)23(29)32-24(3,4)5)20-14-27(21-13-17(25)11-12-19(20)21)33(30,31)18-9-7-6-8-10-18/h6-14H,1-5H3
InChIKeyXYIMPRZVSNHVSQ-UHFFFAOYSA-N
XLogP5.28
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate (CID 118065605) is tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c(C)c1-c1cn(S(=O)(=O)c2ccccc2)c2cc(F)ccc12.
What is the InChIKey of tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate?
The InChIKey is XYIMPRZVSNHVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-15-22(16(2)28(26-15)23(29)32-24(3,4)5)20-14-27(21-13-17(25)11-12-19(20)21)33(30,31)18-9-7-6-8-10-18/h6-14H,1-5H3.
What are the key properties of tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate?
tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate is sourced from PubChem (CID 118065605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).