methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane

C16H19F3N2OS — CID 157136728

IUPACmethyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
SMILESC=S(C)(=O)N1CCC(c2c[nH]c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C16H19F3N2OS/c1-23(2,22)21-7-5-11(6-8-21)14-10-20-15-4-3-12(9-13(14)15)16(17,18)19/h3-4,9-11,20H,1,5-8H2,2H3
InChIKeyOQWQDXUYFPNXGH-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.63
Rot. Bonds2

About methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane

methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane (PubChem CID 157136728) has the molecular formula C16H19F3N2OS and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane.

Molecular Properties

Compound Namemethyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
PubChem CID157136728
Molecular FormulaC16H19F3N2OS
Molecular Weight344.40 g/mol
Exact Mass344.12
IUPAC Namemethyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
SMILESC=S(C)(=O)N1CCC(c2c[nH]c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C16H19F3N2OS/c1-23(2,22)21-7-5-11(6-8-21)14-10-20-15-4-3-12(9-13(14)15)16(17,18)19/h3-4,9-11,20H,1,5-8H2,2H3
InChIKeyOQWQDXUYFPNXGH-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-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
CID 159505276
[4-(4-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane
CID 123347989
6-fluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 97064531
5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole
CID 46103687
3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole
CID 113087436
N-[[4-(1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]ethanamine
CID 144855051
5-methoxy-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087575
N-ethyl-N-[[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]ethanamine
CID 141164179
5-methoxy-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087583
N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
CID 4440
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155248386
5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole
CID 15745344

Frequently Asked Questions

What is the IUPAC name of methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?
The IUPAC name of methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane (CID 157136728) is methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane.
What is the SMILES notation for methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?
The canonical SMILES for methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane is C=S(C)(=O)N1CCC(c2c[nH]c3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?
The InChIKey is OQWQDXUYFPNXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2OS/c1-23(2,22)21-7-5-11(6-8-21)14-10-20-15-4-3-12(9-13(14)15)16(17,18)19/h3-4,9-11,20H,1,5-8H2,2H3.
What are the key properties of methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?
methyl-methylidene-oxo-[4-[5-(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-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane is sourced from PubChem (CID 157136728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).