5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole

C38H34N2O8S2 — CID 158395307

IUPAC5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole
SMILESC=Cc1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.CC/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.O=C=O.O=C=O
InChIInChI=1S/C19H19NO2S.C17H15NO2S.2CO2/c1-3-4-5-16-8-11-19-17(14-16)12-13-20(19)23(21,22)18-9-6-15(2)7-10-18;1-3-14-6-9-17-15(12-14)10-11-18(17)21(19,20)16-7-4-13(2)5-8-16;2*2-1-3/h4-14H,3H2,1-2H3;3-12H,1H2,2H3;;/b5-4+;;;
InChIKeyGXLZUSNOOJNOJF-WVFFXBQBSA-N
MW710.83 g/mol
LogP7.27
Rot. Bonds7

About 5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole

5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole (PubChem CID 158395307) has the molecular formula C38H34N2O8S2 and a molecular weight of 710.83 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole
PubChem CID158395307
Molecular FormulaC38H34N2O8S2
Molecular Weight710.83 g/mol
Exact Mass710.18
IUPAC Name5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole
SMILESC=Cc1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.CC/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.O=C=O.O=C=O
InChIInChI=1S/C19H19NO2S.C17H15NO2S.2CO2/c1-3-4-5-16-8-11-19-17(14-16)12-13-20(19)23(21,22)18-9-6-15(2)7-10-18;1-3-14-6-9-17-15(12-14)10-11-18(17)21(19,20)16-7-4-13(2)5-8-16;2*2-1-3/h4-14H,3H2,1-2H3;3-12H,1H2,2H3;;/b5-4+;;;
InChIKeyGXLZUSNOOJNOJF-WVFFXBQBSA-N
XLogP7.27
TPSA146.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol
CID 122703575
5-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole
CID 175964877
5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate
CID 174618464
N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-5-carboxamide
CID 175152929
1-chloro-3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]propan-2-ol
CID 168637603
2-methyl-4-[1-(4-methylphenyl)sulfonylindol-5-yl]butan-2-amine
CID 138685100
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
5-indol-1-yl-1-(4-methylphenyl)sulfonylindole
CID 177408616
1-(4-ethylphenyl)sulfonylindole-5-carbonitrile
CID 46890868
amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate
CID 67561854

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole (CID 158395307) is 5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole is C=Cc1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.CC/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.O=C=O.O=C=O.
What is the InChIKey of 5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole?
The InChIKey is GXLZUSNOOJNOJF-WVFFXBQBSA-N. The full InChI is InChI=1S/C19H19NO2S.C17H15NO2S.2CO2/c1-3-4-5-16-8-11-19-17(14-16)12-13-20(19)23(21,22)18-9-6-15(2)7-10-18;1-3-14-6-9-17-15(12-14)10-11-18(17)21(19,20)16-7-4-13(2)5-8-16;2*2-1-3/h4-14H,3H2,1-2H3;3-12H,1H2,2H3;;/b5-4+;;;.
What are the key properties of 5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole?
5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole has a molecular weight of 710.83 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 158395307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).