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

C28H31ClN4O3S — CID 118678067

IUPAC1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1
InChIInChI=1S/C28H31ClN4O3S/c29-25-5-7-26(8-6-25)37(34,35)32-14-10-21(11-15-32)19-31-13-12-23-17-22(4-9-27(23)31)24-18-30-33(20-24)28-3-1-2-16-36-28/h4-9,12-13,17-18,20-21,28H,1-3,10-11,14-16,19H2
InChIKeyLSXHGNKXSHMGJL-UHFFFAOYSA-N
MW539.10 g/mol
LogP5.96
Rot. Bonds6

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

1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole (PubChem CID 118678067) has the molecular formula C28H31ClN4O3S and a molecular weight of 539.10 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
PubChem CID118678067
Molecular FormulaC28H31ClN4O3S
Molecular Weight539.10 g/mol
Exact Mass538.18
IUPAC Name1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1
InChIInChI=1S/C28H31ClN4O3S/c29-25-5-7-26(8-6-25)37(34,35)32-14-10-21(11-15-32)19-31-13-12-23-17-22(4-9-27(23)31)24-18-30-33(20-24)28-3-1-2-16-36-28/h4-9,12-13,17-18,20-21,28H,1-3,10-11,14-16,19H2
InChIKeyLSXHGNKXSHMGJL-UHFFFAOYSA-N
XLogP5.96
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The IUPAC name of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole (CID 118678067) is 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The canonical SMILES for 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole is O=S(=O)(c1ccc(Cl)cc1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The InChIKey is LSXHGNKXSHMGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3S/c29-25-5-7-26(8-6-25)37(34,35)32-14-10-21(11-15-32)19-31-13-12-23-17-22(4-9-27(23)31)24-18-30-33(20-24)28-3-1-2-16-36-28/h4-9,12-13,17-18,20-21,28H,1-3,10-11,14-16,19H2.
What are the key properties of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole has a molecular weight of 539.10 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole is sourced from PubChem (CID 118678067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).