methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane

C16H19F3N2OS — CID 159505276

IUPACmethyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
SMILESC=S(C)(=O)N1CCC(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C16H19F3N2OS/c1-23(2,22)21-7-5-11(6-8-21)14-10-20-15-9-12(16(17,18)19)3-4-13(14)15/h3-4,9-11,20H,1,5-8H2,2H3
InChIKeyIWTHWFDITIZUQZ-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.63
Rot. Bonds2

About methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane

methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane (PubChem CID 159505276) has the molecular formula C16H19F3N2OS and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane.

Molecular Properties

Compound Namemethyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
PubChem CID159505276
Molecular FormulaC16H19F3N2OS
Molecular Weight344.40 g/mol
Exact Mass344.12
IUPAC Namemethyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
SMILESC=S(C)(=O)N1CCC(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C16H19F3N2OS/c1-23(2,22)21-7-5-11(6-8-21)14-10-20-15-9-12(16(17,18)19)3-4-13(14)15/h3-4,9-11,20H,1,5-8H2,2H3
InChIKeyIWTHWFDITIZUQZ-UHFFFAOYSA-N
XLogP3.63
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
CID 157136728
6-fluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 97064531
[4-(4-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane
CID 123347989
acetylene;3-cyclopropyl-6-(trifluoromethyl)-1H-indole;N,N-dimethyl-1-phenylmethanamine
CID 142174161
3-[1-[3-(1H-indol-3-yloxy)propyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-indole
CID 67762256
6-fluoro-3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087664
4-(6-methyl-1H-indol-3-yl)piperidin-1-amine
CID 90932257
N-[[4-(1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]ethanamine
CID 144855051
ethane;1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 145286856
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155248386
3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-indole
CID 67753310
5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole
CID 46103687

Frequently Asked Questions

What is the IUPAC name of methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?
The IUPAC name of methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane (CID 159505276) is methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane.
What is the SMILES notation for methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?
The canonical SMILES for methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane is C=S(C)(=O)N1CCC(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?
The InChIKey is IWTHWFDITIZUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2OS/c1-23(2,22)21-7-5-11(6-8-21)14-10-20-15-9-12(16(17,18)19)3-4-13(14)15/h3-4,9-11,20H,1,5-8H2,2H3.
What are the key properties of methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?
methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane has a molecular weight of 344.40 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane is sourced from PubChem (CID 159505276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).