ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate

C20H20FNO4S — CID 141281972

IUPACethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(S(=O)(=O)C2(C)C=CC(F)=CC2)c2ccccc12
InChIInChI=1S/C20H20FNO4S/c1-3-26-19(23)9-8-15-14-22(18-7-5-4-6-17(15)18)27(24,25)20(2)12-10-16(21)11-13-20/h4-12,14H,3,13H2,1-2H3/b9-8+
InChIKeyPAURPHULLFITRZ-CMDGGOBGSA-N
MW389.45 g/mol
LogP3.97
Rot. Bonds5

About ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate

ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate (PubChem CID 141281972) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate
PubChem CID141281972
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Nameethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(S(=O)(=O)C2(C)C=CC(F)=CC2)c2ccccc12
InChIInChI=1S/C20H20FNO4S/c1-3-26-19(23)9-8-15-14-22(18-7-5-4-6-17(15)18)27(24,25)20(2)12-10-16(21)11-13-20/h4-12,14H,3,13H2,1-2H3/b9-8+
InChIKeyPAURPHULLFITRZ-CMDGGOBGSA-N
XLogP3.97
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.97
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-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate (CID 141281972) is ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1cn(S(=O)(=O)C2(C)C=CC(F)=CC2)c2ccccc12.
What is the InChIKey of ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate?
The InChIKey is PAURPHULLFITRZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-3-26-19(23)9-8-15-14-22(18-7-5-4-6-17(15)18)27(24,25)20(2)12-10-16(21)11-13-20/h4-12,14H,3,13H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate?
ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate has a molecular weight of 389.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-3-yl]prop-2-enoate is sourced from PubChem (CID 141281972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).