3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole

C22H24N6O2S — CID 55988843

IUPAC3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H24N6O2S/c1-31(29,30)18-8-6-17(7-9-18)28-22(24-25-26-28)15-27-12-10-16(11-13-27)20-14-23-21-5-3-2-4-19(20)21/h2-9,14,16,23H,10-13,15H2,1H3
InChIKeyUODPPEXMUMVRSO-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.93
Rot. Bonds5

About 3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole

3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole (PubChem CID 55988843) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole
PubChem CID55988843
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H24N6O2S/c1-31(29,30)18-8-6-17(7-9-18)28-22(24-25-26-28)15-27-12-10-16(11-13-27)20-14-23-21-5-3-2-4-19(20)21/h2-9,14,16,23H,10-13,15H2,1H3
InChIKeyUODPPEXMUMVRSO-UHFFFAOYSA-N
XLogP2.93
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole?
The IUPAC name of 3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole (CID 55988843) is 3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole is CS(=O)(=O)c1ccc(-n2nnnc2CN2CCC(c3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole?
The InChIKey is UODPPEXMUMVRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-31(29,30)18-8-6-17(7-9-18)28-22(24-25-26-28)15-27-12-10-16(11-13-27)20-14-23-21-5-3-2-4-19(20)21/h2-9,14,16,23H,10-13,15H2,1H3.
What are the key properties of 3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole?
3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole has a molecular weight of 436.54 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 55988843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).