1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride

C21H19Cl2F3N2O2S — CID 23288080

IUPAC1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc23)CC1.Cl
InChIInChI=1S/C21H18ClF3N2O2S.ClH/c1-26-10-8-14(9-11-26)19-13-27(30(28,29)17-5-3-16(22)4-6-17)20-7-2-15(12-18(19)20)21(23,24)25;/h2-8,12-13H,9-11H2,1H3;1H
InChIKeyJGSMAGQXWDWGNH-UHFFFAOYSA-N
MW491.36 g/mol
LogP5.69
Rot. Bonds3

About 1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride

1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride (PubChem CID 23288080) has the molecular formula C21H19Cl2F3N2O2S and a molecular weight of 491.36 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride
PubChem CID23288080
Molecular FormulaC21H19Cl2F3N2O2S
Molecular Weight491.36 g/mol
Exact Mass490.05
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc23)CC1.Cl
InChIInChI=1S/C21H18ClF3N2O2S.ClH/c1-26-10-8-14(9-11-26)19-13-27(30(28,29)17-5-3-16(22)4-6-17)20-7-2-15(12-18(19)20)21(23,24)25;/h2-8,12-13H,9-11H2,1H3;1H
InChIKeyJGSMAGQXWDWGNH-UHFFFAOYSA-N
XLogP5.69
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.36
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride (CID 23288080) is 1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride is CN1CC=C(c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc23)CC1.Cl.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride?
The InChIKey is JGSMAGQXWDWGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2S.ClH/c1-26-10-8-14(9-11-26)19-13-27(30(28,29)17-5-3-16(22)4-6-17)20-7-2-15(12-18(19)20)21(23,24)25;/h2-8,12-13H,9-11H2,1H3;1H.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride?
1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride has a molecular weight of 491.36 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride is sourced from PubChem (CID 23288080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).