potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane

C54H57Br2KN4O11S — CID 158586088

IUPACpotassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane
SMILESC.Cc1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1.Cc1ccc2c(C3CCCCC3)c(Br)n(CCOS(C)(=O)=O)c2c1.O=C1[N-]C(=O)c2ccccc21.O=C=O.O=C=O.[K+]
InChIInChI=1S/C25H25BrN2O2.C18H24BrNO3S.C8H5NO2.2CO2.CH4.K/c1-16-11-12-20-21(15-16)27(23(26)22(20)17-7-3-2-4-8-17)13-14-28-24(29)18-9-5-6-10-19(18)25(28)30;1-13-8-9-15-16(12-13)20(10-11-23-24(2,21)22)18(19)17(15)14-6-4-3-5-7-14;10-7-5-3-1-2-4-6(5)8(11)9-7;2*2-1-3;;/h5-6,9-12,15,17H,2-4,7-8,13-14H2,1H3;8-9,12,14H,3-7,10-11H2,1-2H3;1-4H,(H,9,10,11);;;1H4;/q;;;;;;+1/p-1
InChIKeyHTVNRRMHVWGTPW-UHFFFAOYSA-M
MW1169.04 g/mol
LogP8.62
Rot. Bonds9

About potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane

potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane (PubChem CID 158586088) has the molecular formula C54H57Br2KN4O11S and a molecular weight of 1169.04 g/mol. Its IUPAC name is potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane.

Molecular Properties

Compound Namepotassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane
PubChem CID158586088
Molecular FormulaC54H57Br2KN4O11S
Molecular Weight1169.04 g/mol
Exact Mass1166.17
IUPAC Namepotassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane
SMILESC.Cc1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1.Cc1ccc2c(C3CCCCC3)c(Br)n(CCOS(C)(=O)=O)c2c1.O=C1[N-]C(=O)c2ccccc21.O=C=O.O=C=O.[K+]
InChIInChI=1S/C25H25BrN2O2.C18H24BrNO3S.C8H5NO2.2CO2.CH4.K/c1-16-11-12-20-21(15-16)27(23(26)22(20)17-7-3-2-4-8-17)13-14-28-24(29)18-9-5-6-10-19(18)25(28)30;1-13-8-9-15-16(12-13)20(10-11-23-24(2,21)22)18(19)17(15)14-6-4-3-5-7-14;10-7-5-3-1-2-4-6(5)8(11)9-7;2*2-1-3;;/h5-6,9-12,15,17H,2-4,7-8,13-14H2,1H3;8-9,12,14H,3-7,10-11H2,1-2H3;1-4H,(H,9,10,11);;;1H4;/q;;;;;;+1/p-1
InChIKeyHTVNRRMHVWGTPW-UHFFFAOYSA-M
XLogP8.62
TPSA207.13 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.04
LogP ≤ 58.62
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'}

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Frequently Asked Questions

What is the IUPAC name of potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane?
The IUPAC name of potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane (CID 158586088) is potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane.
What is the SMILES notation for potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane?
The canonical SMILES for potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane is C.Cc1ccc2c(C3CCCCC3)c(Br)n(CCN3C(=O)c4ccccc4C3=O)c2c1.Cc1ccc2c(C3CCCCC3)c(Br)n(CCOS(C)(=O)=O)c2c1.O=C1[N-]C(=O)c2ccccc21.O=C=O.O=C=O.[K+].
What is the InChIKey of potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane?
The InChIKey is HTVNRRMHVWGTPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25BrN2O2.C18H24BrNO3S.C8H5NO2.2CO2.CH4.K/c1-16-11-12-20-21(15-16)27(23(26)22(20)17-7-3-2-4-8-17)13-14-28-24(29)18-9-5-6-10-19(18)25(28)30;1-13-8-9-15-16(12-13)20(10-11-23-24(2,21)22)18(19)17(15)14-6-4-3-5-7-14;10-7-5-3-1-2-4-6(5)8(11)9-7;2*2-1-3;;/h5-6,9-12,15,17H,2-4,7-8,13-14H2,1H3;8-9,12,14H,3-7,10-11H2,1-2H3;1-4H,(H,9,10,11);;;1H4;/q;;;;;;+1/p-1.
What are the key properties of potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane?
potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane has a molecular weight of 1169.04 g/mol, XLogP of 8.62, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione;2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl methanesulfonate;bis(carbon dioxide);isoindol-2-ide-1,3-dione;methane is sourced from PubChem (CID 158586088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).