methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate

C13H9F4NO2S — CID 5373017

IUPACmethyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)/C(=C(/F)Sc1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C13H9F4NO2S/c1-20-12(19)10(13(15,16)17)11(14)21-9-6-18-8-5-3-2-4-7(8)9/h2-6,18H,1H3/b11-10+
InChIKeyLWPOYWUMTSKIMZ-ZHACJKMWSA-N
MW319.28 g/mol
LogP4.18
Rot. Bonds3

About methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate

methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate (PubChem CID 5373017) has the molecular formula C13H9F4NO2S and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate
PubChem CID5373017
Molecular FormulaC13H9F4NO2S
Molecular Weight319.28 g/mol
Exact Mass319.03
IUPAC Namemethyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)/C(=C(/F)Sc1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C13H9F4NO2S/c1-20-12(19)10(13(15,16)17)11(14)21-9-6-18-8-5-3-2-4-7(8)9/h2-6,18H,1H3/b11-10+
InChIKeyLWPOYWUMTSKIMZ-ZHACJKMWSA-N
XLogP4.18
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

S-(1H-indol-3-yl) carbamothioate
CID 118129188
3-methoxysulfanyl-1H-indole
CID 141186328
methyl 2-(1H-indol-3-yl)prop-2-enoate
CID 116843224
ethane;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 91288381
methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 14894595
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 40521954
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl acetate;3-methyl-1H-indole
CID 90804638
2-(1H-indol-3-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4164690
methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
CID 11977126
methyl 2-[2-(1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10492618

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate (CID 5373017) is methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate is COC(=O)/C(=C(/F)Sc1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is LWPOYWUMTSKIMZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H9F4NO2S/c1-20-12(19)10(13(15,16)17)11(14)21-9-6-18-8-5-3-2-4-7(8)9/h2-6,18H,1H3/b11-10+.
What are the key properties of methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate?
methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 319.28 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 5373017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).