1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine

C23H19F4N3OS — CID 134357259

IUPAC1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(Sc2cccnc2)c2cc(Cc3ccc(OC(F)(F)F)cc3F)ccc12
InChIInChI=1S/C23H19F4N3OS/c1-28-12-17-14-30(32-19-3-2-8-29-13-19)22-10-15(4-7-20(17)22)9-16-5-6-18(11-21(16)24)31-23(25,26)27/h2-8,10-11,13-14,28H,9,12H2,1H3
InChIKeyWOQWYPXMIVUACL-UHFFFAOYSA-N
MW461.48 g/mol
LogP5.94
Rot. Bonds7

About 1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine

1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine (PubChem CID 134357259) has the molecular formula C23H19F4N3OS and a molecular weight of 461.48 g/mol. Its IUPAC name is 1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine
PubChem CID134357259
Molecular FormulaC23H19F4N3OS
Molecular Weight461.48 g/mol
Exact Mass461.12
IUPAC Name1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(Sc2cccnc2)c2cc(Cc3ccc(OC(F)(F)F)cc3F)ccc12
InChIInChI=1S/C23H19F4N3OS/c1-28-12-17-14-30(32-19-3-2-8-29-13-19)22-10-15(4-7-20(17)22)9-16-5-6-18(11-21(16)24)31-23(25,26)27/h2-8,10-11,13-14,28H,9,12H2,1H3
InChIKeyWOQWYPXMIVUACL-UHFFFAOYSA-N
XLogP5.94
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine (CID 134357259) is 1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine is CNCc1cn(Sc2cccnc2)c2cc(Cc3ccc(OC(F)(F)F)cc3F)ccc12.
What is the InChIKey of 1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine?
The InChIKey is WOQWYPXMIVUACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3OS/c1-28-12-17-14-30(32-19-3-2-8-29-13-19)22-10-15(4-7-20(17)22)9-16-5-6-18(11-21(16)24)31-23(25,26)27/h2-8,10-11,13-14,28H,9,12H2,1H3.
What are the key properties of 1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine?
1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine has a molecular weight of 461.48 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfanylindol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 134357259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).