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

C19H19F3N4O2S — CID 59259327

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3cn(C)cn3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C19H19F3N4O2S/c1-24-7-5-13(6-8-24)16-10-26(29(27,28)18-11-25(2)12-23-18)17-4-3-14(9-15(16)17)19(20,21)22/h3-5,9-12H,6-8H2,1-2H3
InChIKeyKRNMSVFVYWZEJI-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.35
Rot. Bonds3

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

3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole (PubChem CID 59259327) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole
PubChem CID59259327
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3cn(C)cn3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C19H19F3N4O2S/c1-24-7-5-13(6-8-24)16-10-26(29(27,28)18-11-25(2)12-23-18)17-4-3-14(9-15(16)17)19(20,21)22/h3-5,9-12H,6-8H2,1-2H3
InChIKeyKRNMSVFVYWZEJI-UHFFFAOYSA-N
XLogP3.35
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole (CID 59259327) is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole is CN1CC=C(c2cn(S(=O)(=O)c3cn(C)cn3)c3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole?
The InChIKey is KRNMSVFVYWZEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-24-7-5-13(6-8-24)16-10-26(29(27,28)18-11-25(2)12-23-18)17-4-3-14(9-15(16)17)19(20,21)22/h3-5,9-12H,6-8H2,1-2H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole?
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole has a molecular weight of 424.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(1-methylimidazol-4-yl)sulfonyl-5-(trifluoromethyl)indole is sourced from PubChem (CID 59259327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).