2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride

C23H20ClF3N2O2S — CID 70053107

IUPAC2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride
SMILESCl.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C23H19F3N2O2S.ClH/c24-23(25,26)19-6-4-5-16(13-19)17-9-10-22-21(14-17)18(11-12-27)15-28(22)31(29,30)20-7-2-1-3-8-20;/h1-10,13-15H,11-12,27H2;1H
InChIKeyJWIFGPMSBBVUFY-UHFFFAOYSA-N
MW480.94 g/mol
LogP5.49
Rot. Bonds5

About 2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride

2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride (PubChem CID 70053107) has the molecular formula C23H20ClF3N2O2S and a molecular weight of 480.94 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride
PubChem CID70053107
Molecular FormulaC23H20ClF3N2O2S
Molecular Weight480.94 g/mol
Exact Mass480.09
IUPAC Name2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride
SMILESCl.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C23H19F3N2O2S.ClH/c24-23(25,26)19-6-4-5-16(13-19)17-9-10-22-21(14-17)18(11-12-27)15-28(22)31(29,30)20-7-2-1-3-8-20;/h1-10,13-15H,11-12,27H2;1H
InChIKeyJWIFGPMSBBVUFY-UHFFFAOYSA-N
XLogP5.49
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.94
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride (CID 70053107) is 2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride is Cl.NCCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride?
The InChIKey is JWIFGPMSBBVUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S.ClH/c24-23(25,26)19-6-4-5-16(13-19)17-9-10-22-21(14-17)18(11-12-27)15-28(22)31(29,30)20-7-2-1-3-8-20;/h1-10,13-15H,11-12,27H2;1H.
What are the key properties of 2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride?
2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride has a molecular weight of 480.94 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]indol-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 70053107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).