ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate

C20H18FNO4S — CID 67289888

IUPACethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc12
InChIInChI=1S/C20H18FNO4S/c1-3-26-20(23)11-6-15-13-22(19-12-16(21)7-10-18(15)19)27(24,25)17-8-4-14(2)5-9-17/h4-13H,3H2,1-2H3/b11-6+
InChIKeyFXBVGVLAVNDCQE-IZZDOVSWSA-N
MW387.43 g/mol
LogP3.90
Rot. Bonds5

About ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate

ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate (PubChem CID 67289888) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
PubChem CID67289888
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Nameethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc12
InChIInChI=1S/C20H18FNO4S/c1-3-26-20(23)11-6-15-13-22(19-12-16(21)7-10-18(15)19)27(24,25)17-8-4-14(2)5-9-17/h4-13H,3H2,1-2H3/b11-6+
InChIKeyFXBVGVLAVNDCQE-IZZDOVSWSA-N
XLogP3.90
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate (CID 67289888) is ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)ccc12.
What is the InChIKey of ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
The InChIKey is FXBVGVLAVNDCQE-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-3-26-20(23)11-6-15-13-22(19-12-16(21)7-10-18(15)19)27(24,25)17-8-4-14(2)5-9-17/h4-13H,3H2,1-2H3/b11-6+.
What are the key properties of ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate?
ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate has a molecular weight of 387.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate is sourced from PubChem (CID 67289888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).