3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole

C21H24N2O4S — CID 84563257

IUPAC3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(c3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C21H24N2O4S/c1-26-16-7-8-20(27-2)21(13-16)28(24,25)23-11-9-15(10-12-23)18-14-22-19-6-4-3-5-17(18)19/h3-8,13-15,22H,9-12H2,1-2H3
InChIKeyNAANWEZFRNGBLM-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.75
Rot. Bonds5

About 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole

3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole (PubChem CID 84563257) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole
PubChem CID84563257
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(c3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C21H24N2O4S/c1-26-16-7-8-20(27-2)21(13-16)28(24,25)23-11-9-15(10-12-23)18-14-22-19-6-4-3-5-17(18)19/h3-8,13-15,22H,9-12H2,1-2H3
InChIKeyNAANWEZFRNGBLM-UHFFFAOYSA-N
XLogP3.75
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole?
The IUPAC name of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole (CID 84563257) is 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole.
What is the SMILES notation for 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole?
The canonical SMILES for 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole is COc1ccc(OC)c(S(=O)(=O)N2CCC(c3c[nH]c4ccccc34)CC2)c1.
What is the InChIKey of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole?
The InChIKey is NAANWEZFRNGBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-26-16-7-8-20(27-2)21(13-16)28(24,25)23-11-9-15(10-12-23)18-14-22-19-6-4-3-5-17(18)19/h3-8,13-15,22H,9-12H2,1-2H3.
What are the key properties of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole?
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole has a molecular weight of 400.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole is sourced from PubChem (CID 84563257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).