1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole

C23H23FN4O2S — CID 118678055

IUPAC1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESO=S(=O)(c1ccccc1F)N1CCC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C23H23FN4O2S/c24-21-3-1-2-4-23(21)31(29,30)28-11-7-17(8-12-28)16-27-10-9-19-13-18(5-6-22(19)27)20-14-25-26-15-20/h1-6,9-10,13-15,17H,7-8,11-12,16H2,(H,25,26)
InChIKeyBLLCLIJSYCZSEW-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.27
Rot. Bonds5

About 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole

1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole (PubChem CID 118678055) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole
PubChem CID118678055
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESO=S(=O)(c1ccccc1F)N1CCC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C23H23FN4O2S/c24-21-3-1-2-4-23(21)31(29,30)28-11-7-17(8-12-28)16-27-10-9-19-13-18(5-6-22(19)27)20-14-25-26-15-20/h1-6,9-10,13-15,17H,7-8,11-12,16H2,(H,25,26)
InChIKeyBLLCLIJSYCZSEW-UHFFFAOYSA-N
XLogP4.27
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The IUPAC name of 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole (CID 118678055) is 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole is O=S(=O)(c1ccccc1F)N1CCC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The InChIKey is BLLCLIJSYCZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c24-21-3-1-2-4-23(21)31(29,30)28-11-7-17(8-12-28)16-27-10-9-19-13-18(5-6-22(19)27)20-14-25-26-15-20/h1-6,9-10,13-15,17H,7-8,11-12,16H2,(H,25,26).
What are the key properties of 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole has a molecular weight of 438.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 118678055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).