3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole

C21H23FN2O2S — CID 113087436

IUPAC3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1C
InChIInChI=1S/C21H23FN2O2S/c1-14-3-5-18(11-15(14)2)27(25,26)24-9-7-16(8-10-24)20-13-23-21-6-4-17(22)12-19(20)21/h3-6,11-13,16,23H,7-10H2,1-2H3
InChIKeyKUWMHCQZWMXLBC-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.49
Rot. Bonds3

About 3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole

3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole (PubChem CID 113087436) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole
PubChem CID113087436
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1C
InChIInChI=1S/C21H23FN2O2S/c1-14-3-5-18(11-15(14)2)27(25,26)24-9-7-16(8-10-24)20-13-23-21-6-4-17(22)12-19(20)21/h3-6,11-13,16,23H,7-10H2,1-2H3
InChIKeyKUWMHCQZWMXLBC-UHFFFAOYSA-N
XLogP4.49
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole (CID 113087436) is 3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole is Cc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1C.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole?
The InChIKey is KUWMHCQZWMXLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-14-3-5-18(11-15(14)2)27(25,26)24-9-7-16(8-10-24)20-13-23-21-6-4-17(22)12-19(20)21/h3-6,11-13,16,23H,7-10H2,1-2H3.
What are the key properties of 3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole?
3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole has a molecular weight of 386.49 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole is sourced from PubChem (CID 113087436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).