2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate

C29H32N2O6S3 — CID 46217463

IUPAC2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc(/C=N/[S@](=O)C(C)(C)C)c23)cc1
InChIInChI=1S/C29H32N2O6S3/c1-21-9-13-25(14-10-21)39(33,34)31-20-24(17-18-37-40(35,36)26-15-11-22(2)12-16-26)28-23(7-6-8-27(28)31)19-30-38(32)29(3,4)5/h6-16,19-20H,17-18H2,1-5H3/b30-19+/t38-/m1/s1
InChIKeyLPQJBHAFGMYHKT-DPYSNUBZSA-N
MW600.78 g/mol
LogP5.32
Rot. Bonds9

About 2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate

2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 46217463) has the molecular formula C29H32N2O6S3 and a molecular weight of 600.78 g/mol. Its IUPAC name is 2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate
PubChem CID46217463
Molecular FormulaC29H32N2O6S3
Molecular Weight600.78 g/mol
Exact Mass600.14
IUPAC Name2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc(/C=N/[S@](=O)C(C)(C)C)c23)cc1
InChIInChI=1S/C29H32N2O6S3/c1-21-9-13-25(14-10-21)39(33,34)31-20-24(17-18-37-40(35,36)26-15-11-22(2)12-16-26)28-23(7-6-8-27(28)31)19-30-38(32)29(3,4)5/h6-16,19-20H,17-18H2,1-5H3/b30-19+/t38-/m1/s1
InChIKeyLPQJBHAFGMYHKT-DPYSNUBZSA-N
XLogP5.32
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate (CID 46217463) is 2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc(/C=N/[S@](=O)C(C)(C)C)c23)cc1.
What is the InChIKey of 2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is LPQJBHAFGMYHKT-DPYSNUBZSA-N. The full InChI is InChI=1S/C29H32N2O6S3/c1-21-9-13-25(14-10-21)39(33,34)31-20-24(17-18-37-40(35,36)26-15-11-22(2)12-16-26)28-23(7-6-8-27(28)31)19-30-38(32)29(3,4)5/h6-16,19-20H,17-18H2,1-5H3/b30-19+/t38-/m1/s1.
What are the key properties of 2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate?
2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 600.78 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 46217463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).