tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate

C22H22FNO4S — CID 101414554

IUPACtert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C(\F)C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C22H22FNO4S/c1-15-9-11-17(12-10-15)29(26,27)24-14-16(18-7-5-6-8-20(18)24)13-19(23)21(25)28-22(2,3)4/h5-14H,1-4H3/b19-13-
InChIKeyYDEXNLINKSRCIR-UYRXBGFRSA-N
MW415.49 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate

tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate (PubChem CID 101414554) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
PubChem CID101414554
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Nametert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C(\F)C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C22H22FNO4S/c1-15-9-11-17(12-10-15)29(26,27)24-14-16(18-7-5-6-8-20(18)24)13-19(23)21(25)28-22(2,3)4/h5-14H,1-4H3/b19-13-
InChIKeyYDEXNLINKSRCIR-UYRXBGFRSA-N
XLogP4.84
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-(1-tosyl-1H-indol-3-yl)ethanamine
CID 44438719
2-[3-[2-[Benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 23661689
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole;oxalic acid
CID 44397256
2-[3-[2-[(3,5-Ditritiophenyl)methyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 44443308
(E)-N-hydroxy-3-[4-[2-(1-methylindol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide
CID 118712709
5-[1-(Benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one
CID 155531183
5-[1-(Benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
CID 155533590
N,N-dimethyl-2-(1-(phenylsulfonyl)-1H-indol-3-yl)ethanamine
CID 9927441
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 9929294
1-(4-Methylphenyl)sulfonyl-3-phenylindole
CID 11302446
N,N-diethyl-2-(1-(phenylsulfonyl)-1H-indol-3-yl)ethanamine
CID 44420490
[3-(1-Benzenesulfonyl-1H-pyrrol-2-ylmethyl)-5-fluoro-2-methyl-indol-1-yl]-acetic acid
CID 11856120

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate (CID 101414554) is tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate is Cc1ccc(S(=O)(=O)n2cc(/C=C(\F)C(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The InChIKey is YDEXNLINKSRCIR-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H22FNO4S/c1-15-9-11-17(12-10-15)29(26,27)24-14-16(18-7-5-6-8-20(18)24)13-19(23)21(25)28-22(2,3)4/h5-14H,1-4H3/b19-13-.
What are the key properties of tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate has a molecular weight of 415.49 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate is sourced from PubChem (CID 101414554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).