ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate

C20H19NO4S — CID 67290059

IUPACethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C20H19NO4S/c1-3-25-19(22)12-9-16-5-4-6-17-13-14-21(20(16)17)26(23,24)18-10-7-15(2)8-11-18/h4-14H,3H2,1-2H3/b12-9+
InChIKeyOJTFKECHVSIXRX-FMIVXFBMSA-N
MW369.44 g/mol
LogP3.76
Rot. Bonds5

About ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate

ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate (PubChem CID 67290059) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate
PubChem CID67290059
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Nameethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C20H19NO4S/c1-3-25-19(22)12-9-16-5-4-6-17-13-14-21(20(16)17)26(23,24)18-10-7-15(2)8-11-18/h4-14H,3H2,1-2H3/b12-9+
InChIKeyOJTFKECHVSIXRX-FMIVXFBMSA-N
XLogP3.76
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.76
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-methylphenyl)sulfonylindol-7-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate (CID 67290059) is ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate is CCOC(=O)/C=C/c1cccc2ccn(S(=O)(=O)c3ccc(C)cc3)c12.
What is the InChIKey of ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate?
The InChIKey is OJTFKECHVSIXRX-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-3-25-19(22)12-9-16-5-4-6-17-13-14-21(20(16)17)26(23,24)18-10-7-15(2)8-11-18/h4-14H,3H2,1-2H3/b12-9+.
What are the key properties of ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate?
ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate has a molecular weight of 369.44 g/mol, XLogP of 3.76, 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-methylphenyl)sulfonylindol-7-yl]prop-2-enoate is sourced from PubChem (CID 67290059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).