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

C21H18F4N2O2S — CID 23288130

IUPAC1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C21H18F4N2O2S/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
InChIKeyBQKCYOXAJMODJW-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.76
Rot. Bonds3

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

1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole (PubChem CID 23288130) has the molecular formula C21H18F4N2O2S and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
PubChem CID23288130
Molecular FormulaC21H18F4N2O2S
Molecular Weight438.45 g/mol
Exact Mass438.10
IUPAC Name1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C21H18F4N2O2S/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
InChIKeyBQKCYOXAJMODJW-UHFFFAOYSA-N
XLogP4.76
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole (CID 23288130) is 1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole is CN1CC=C(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The InChIKey is BQKCYOXAJMODJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O2S/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.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole has a molecular weight of 438.45 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole is sourced from PubChem (CID 23288130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).