ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate

C60H57N3O12S3 — CID 160793400

IUPACethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.CCOC(=O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.CCOC(=O)/C=C/c1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/3C20H19NO4S/c1-3-25-20(22)11-7-16-6-8-17-12-13-21(19(17)14-16)26(23,24)18-9-4-15(2)5-10-18;1-3-25-20(22)11-7-16-6-10-19-17(14-16)12-13-21(19)26(23,24)18-8-4-15(2)5-9-18;1-3-25-20(22)12-9-16-5-4-6-19-18(16)13-14-21(19)26(23,24)17-10-7-15(2)8-11-17/h3*4-14H,3H2,1-2H3/b2*11-7+;12-9+
InChIKeySCCUPNGSEPBOEF-WNADJTQCSA-N
MW1108.33 g/mol
LogP11.29
Rot. Bonds15

About ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate

ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate (PubChem CID 160793400) has the molecular formula C60H57N3O12S3 and a molecular weight of 1108.33 g/mol. Its IUPAC name is ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate
PubChem CID160793400
Molecular FormulaC60H57N3O12S3
Molecular Weight1108.33 g/mol
Exact Mass1107.31
IUPAC Nameethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.CCOC(=O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.CCOC(=O)/C=C/c1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/3C20H19NO4S/c1-3-25-20(22)11-7-16-6-8-17-12-13-21(19(17)14-16)26(23,24)18-9-4-15(2)5-10-18;1-3-25-20(22)11-7-16-6-10-19-17(14-16)12-13-21(19)26(23,24)18-8-4-15(2)5-9-18;1-3-25-20(22)12-9-16-5-4-6-19-18(16)13-14-21(19)26(23,24)17-10-7-15(2)8-11-17/h3*4-14H,3H2,1-2H3/b2*11-7+;12-9+
InChIKeySCCUPNGSEPBOEF-WNADJTQCSA-N
XLogP11.29
TPSA196.11 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.33
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate
CID 156489501
Methyl 3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoate
CID 175139155
methyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate
CID 134906904
methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate
CID 139095328
ethyl (E)-3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate
CID 11035643
bis[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl] (E)-but-2-enedioate
CID 67185872
ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate
CID 67289847
ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-7-yl]prop-2-enoate
CID 67290059
ethyl (E)-3-[5-cyano-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 67290439
methyl (E)-3-[3-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate
CID 68184497
3-[1-(Benzenesulphonyl)-1h-indol-4-yl]acrylic acid ethyl ester
CID 70093703
Ethyl 3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate
CID 77260508

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate (CID 160793400) is ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.CCOC(=O)/C=C/c1ccc2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.CCOC(=O)/C=C/c1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate?
The InChIKey is SCCUPNGSEPBOEF-WNADJTQCSA-N. The full InChI is InChI=1S/3C20H19NO4S/c1-3-25-20(22)11-7-16-6-8-17-12-13-21(19(17)14-16)26(23,24)18-9-4-15(2)5-10-18;1-3-25-20(22)11-7-16-6-10-19-17(14-16)12-13-21(19)26(23,24)18-8-4-15(2)5-9-18;1-3-25-20(22)12-9-16-5-4-6-19-18(16)13-14-21(19)26(23,24)17-10-7-15(2)8-11-17/h3*4-14H,3H2,1-2H3/b2*11-7+;12-9+.
What are the key properties of ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate?
ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate has a molecular weight of 1108.33 g/mol, XLogP of 11.29, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-4-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-5-yl]prop-2-enoate;ethyl (E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-enoate is sourced from PubChem (CID 160793400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).