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

C28H31FN4O3S — CID 118678071

IUPAC1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
SMILESO=S(=O)(c1ccccc1F)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1
InChIInChI=1S/C28H31FN4O3S/c29-25-5-1-2-6-27(25)37(34,35)32-14-10-21(11-15-32)19-31-13-12-23-17-22(8-9-26(23)31)24-18-30-33(20-24)28-7-3-4-16-36-28/h1-2,5-6,8-9,12-13,17-18,20-21,28H,3-4,7,10-11,14-16,19H2
InChIKeyYLIJFDYIEYSPSM-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.44
Rot. Bonds6

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

1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole (PubChem CID 118678071) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole.

Molecular Properties

Compound Name1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
PubChem CID118678071
Molecular FormulaC28H31FN4O3S
Molecular Weight522.65 g/mol
Exact Mass522.21
IUPAC Name1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
SMILESO=S(=O)(c1ccccc1F)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1
InChIInChI=1S/C28H31FN4O3S/c29-25-5-1-2-6-27(25)37(34,35)32-14-10-21(11-15-32)19-31-13-12-23-17-22(8-9-26(23)31)24-18-30-33(20-24)28-7-3-4-16-36-28/h1-2,5-6,8-9,12-13,17-18,20-21,28H,3-4,7,10-11,14-16,19H2
InChIKeyYLIJFDYIEYSPSM-UHFFFAOYSA-N
XLogP5.44
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The IUPAC name of 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole (CID 118678071) is 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole.
What is the SMILES notation for 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The canonical SMILES for 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole is O=S(=O)(c1ccccc1F)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1.
What is the InChIKey of 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The InChIKey is YLIJFDYIEYSPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c29-25-5-1-2-6-27(25)37(34,35)32-14-10-21(11-15-32)19-31-13-12-23-17-22(8-9-26(23)31)24-18-30-33(20-24)28-7-3-4-16-36-28/h1-2,5-6,8-9,12-13,17-18,20-21,28H,3-4,7,10-11,14-16,19H2.
What are the key properties of 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole has a molecular weight of 522.65 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole is sourced from PubChem (CID 118678071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).