5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole

C21H21F3N2O3S — CID 46103673

IUPAC5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole
SMILESCOc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c2c1
InChIInChI=1S/C21H21F3N2O3S/c1-29-15-6-7-19-16(12-15)17(13-25-19)14-8-10-26(11-9-14)30(27,28)20-5-3-2-4-18(20)21(22,23)24/h2-7,12-14,25H,8-11H2,1H3
InChIKeyQWLOUUAWCIIWGG-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.76
Rot. Bonds4

About 5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole

5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole (PubChem CID 46103673) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole
PubChem CID46103673
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole
SMILESCOc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c2c1
InChIInChI=1S/C21H21F3N2O3S/c1-29-15-6-7-19-16(12-15)17(13-25-19)14-8-10-26(11-9-14)30(27,28)20-5-3-2-4-18(20)21(22,23)24/h2-7,12-14,25H,8-11H2,1H3
InChIKeyQWLOUUAWCIIWGG-UHFFFAOYSA-N
XLogP4.76
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole?
The IUPAC name of 5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole (CID 46103673) is 5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole.
What is the SMILES notation for 5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole?
The canonical SMILES for 5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole is COc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c2c1.
What is the InChIKey of 5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole?
The InChIKey is QWLOUUAWCIIWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-29-15-6-7-19-16(12-15)17(13-25-19)14-8-10-26(11-9-14)30(27,28)20-5-3-2-4-18(20)21(22,23)24/h2-7,12-14,25H,8-11H2,1H3.
What are the key properties of 5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole?
5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole has a molecular weight of 438.47 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-indole is sourced from PubChem (CID 46103673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).