potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate

C53H53Br2KN4O11S — CID 158228360

IUPACpotassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCOS(C)(=O)=O)c2c1.O=C1[N-]C(=O)c2ccccc21.[K+]
InChIInChI=1S/C26H25BrN2O4.C19H24BrNO5S.C8H5NO2.K/c1-33-26(32)17-11-12-20-21(15-17)28(23(27)22(20)16-7-3-2-4-8-16)13-14-29-24(30)18-9-5-6-10-19(18)25(29)31;1-25-19(22)14-8-9-15-16(12-14)21(10-11-26-27(2,23)24)18(20)17(15)13-6-4-3-5-7-13;10-7-5-3-1-2-4-6(5)8(11)9-7;/h5-6,9-12,15-16H,2-4,7-8,13-14H2,1H3;8-9,12-13H,3-7,10-11H2,1-2H3;1-4H,(H,9,10,11);/q;;;+1/p-1
InChIKeyGEBPABDDGHSZCF-UHFFFAOYSA-M
MW1153.00 g/mol
LogP8.11
Rot. Bonds11

About potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate

potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate (PubChem CID 158228360) has the molecular formula C53H53Br2KN4O11S and a molecular weight of 1153.00 g/mol. Its IUPAC name is potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate.

Molecular Properties

Compound Namepotassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate
PubChem CID158228360
Molecular FormulaC53H53Br2KN4O11S
Molecular Weight1153.00 g/mol
Exact Mass1150.14
IUPAC Namepotassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCOS(C)(=O)=O)c2c1.O=C1[N-]C(=O)c2ccccc21.[K+]
InChIInChI=1S/C26H25BrN2O4.C19H24BrNO5S.C8H5NO2.K/c1-33-26(32)17-11-12-20-21(15-17)28(23(27)22(20)16-7-3-2-4-8-16)13-14-29-24(30)18-9-5-6-10-19(18)25(29)31;1-25-19(22)14-8-9-15-16(12-14)21(10-11-26-27(2,23)24)18(20)17(15)13-6-4-3-5-7-13;10-7-5-3-1-2-4-6(5)8(11)9-7;/h5-6,9-12,15-16H,2-4,7-8,13-14H2,1H3;8-9,12-13H,3-7,10-11H2,1-2H3;1-4H,(H,9,10,11);/q;;;+1/p-1
InChIKeyGEBPABDDGHSZCF-UHFFFAOYSA-M
XLogP8.11
TPSA191.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.00
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate with MolForge

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Related Compounds

CID 23152709
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CID 158116807
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CID 159154180
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CID 159165720
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CID 159545604
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CID 159739041
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CID 160308503
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CID 161079568

Frequently Asked Questions

What is the IUPAC name of potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate?
The IUPAC name of potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate (CID 158228360) is potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate.
What is the SMILES notation for potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate?
The canonical SMILES for potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCOS(C)(=O)=O)c2c1.O=C1[N-]C(=O)c2ccccc21.[K+].
What is the InChIKey of potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate?
The InChIKey is GEBPABDDGHSZCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25BrN2O4.C19H24BrNO5S.C8H5NO2.K/c1-33-26(32)17-11-12-20-21(15-17)28(23(27)22(20)16-7-3-2-4-8-16)13-14-29-24(30)18-9-5-6-10-19(18)25(29)31;1-25-19(22)14-8-9-15-16(12-14)21(10-11-26-27(2,23)24)18(20)17(15)13-6-4-3-5-7-13;10-7-5-3-1-2-4-6(5)8(11)9-7;/h5-6,9-12,15-16H,2-4,7-8,13-14H2,1H3;8-9,12-13H,3-7,10-11H2,1-2H3;1-4H,(H,9,10,11);/q;;;+1/p-1.
What are the key properties of potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate?
potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate has a molecular weight of 1153.00 g/mol, XLogP of 8.11, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;isoindol-2-ide-1,3-dione;methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-methylsulfonyloxyethyl)indole-6-carboxylate is sourced from PubChem (CID 158228360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).