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

C19H17NO4S — CID 134906904

IUPACmethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17NO4S/c1-14-6-9-16(10-7-14)25(22,23)20-13-12-17-15(4-3-5-18(17)20)8-11-19(21)24-2/h3-13H,1-2H3/b11-8+
InChIKeyPWYQMTMEDRERQR-DHZHZOJOSA-N
MW355.42 g/mol
LogP3.37
Rot. Bonds4

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

methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate (PubChem CID 134906904) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate
PubChem CID134906904
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17NO4S/c1-14-6-9-16(10-7-14)25(22,23)20-13-12-17-15(4-3-5-18(17)20)8-11-19(21)24-2/h3-13H,1-2H3/b11-8+
InChIKeyPWYQMTMEDRERQR-DHZHZOJOSA-N
XLogP3.37
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.37
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
(E)-N-hydroxy-3-[4-[2-(1-methylindol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide
CID 118712709
(E)-N-hydroxy-3-[4-[2-(1-methylindol-4-yl)ethylsulfamoyl]phenyl]prop-2-enamide
CID 137635575
(E)-N-hydroxy-3-[4-[2-(1H-indol-4-yl)ethylsulfamoyl]phenyl]prop-2-enamide
CID 137638741
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
2-(1-Benzenesulfonyl-1H-indol-4-yl)-ethylamine
CID 9817810
[2-(1-Benzenesulfonyl-1H-indol-4-yl)-ethyl]-dimethyl-amine
CID 9862256
[3-(1-Benzenesulfonyl-1H-indol-4-yl)-propyl]-dimethyl-amine
CID 9906059
1-(4-Methylphenyl)sulfonyl-3-phenylindole
CID 11302446
1-(4-Methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24776044
1-Benzenesulfonyl-4-(4-methylpiperazin-1-ylmethyl)-1H-indole
CID 24965329

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate (CID 134906904) is methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate is COC(=O)/C=C/c1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate?
The InChIKey is PWYQMTMEDRERQR-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-14-6-9-16(10-7-14)25(22,23)20-13-12-17-15(4-3-5-18(17)20)8-11-19(21)24-2/h3-13H,1-2H3/b11-8+.
What are the key properties of methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate?
methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate has a molecular weight of 355.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate is sourced from PubChem (CID 134906904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).