5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole

C21H22F3N3O2S — CID 25024725

IUPAC5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
SMILESCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C21H22F3N3O2S/c1-25-9-11-26(12-10-25)15-16-5-6-20-17(13-16)7-8-27(20)30(28,29)19-4-2-3-18(14-19)21(22,23)24/h2-8,13-14H,9-12,15H2,1H3
InChIKeyFWRCIZRDCWWLEA-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.64
Rot. Bonds4

About 5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole

5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole (PubChem CID 25024725) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is 5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole.

Molecular Properties

Compound Name5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
PubChem CID25024725
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
SMILESCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C21H22F3N3O2S/c1-25-9-11-26(12-10-25)15-16-5-6-20-17(13-16)7-8-27(20)30(28,29)19-4-2-3-18(14-19)21(22,23)24/h2-8,13-14H,9-12,15H2,1H3
InChIKeyFWRCIZRDCWWLEA-UHFFFAOYSA-N
XLogP3.64
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole (CID 25024725) is 5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole.
What is the SMILES notation for 5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The canonical SMILES for 5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole is CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of 5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The InChIKey is FWRCIZRDCWWLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c1-25-9-11-26(12-10-25)15-16-5-6-20-17(13-16)7-8-27(20)30(28,29)19-4-2-3-18(14-19)21(22,23)24/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole has a molecular weight of 437.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole is sourced from PubChem (CID 25024725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).