benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane

C75H78BrN7O26 — CID 158618746

IUPACbenzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane
SMILESC.C.CC1=C(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2C1COc1cc(OCn2c(C)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccc32)cc(OCn2c(C)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccc32)c1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1CBr.Oc1cc(O)cc(O)c1
InChIInChI=1S/C49H43N5O18.C18H21BrN2O5.C6H6O3.2CH4/c1-22-29(28-7-4-10-32(68-17-35(55)56)41(28)38(22)44(61)47(50)64)16-67-25-13-26(71-20-53-23(2)39(45(62)48(51)65)42-30(53)8-5-11-33(42)69-18-36(57)58)15-27(14-25)72-21-54-24(3)40(46(63)49(52)66)43-31(54)9-6-12-34(43)70-19-37(59)60;1-10-14(16(23)17(20)24)15-11(21(10)9-19)6-5-7-12(15)25-8-13(22)26-18(2,3)4;7-4-1-5(8)3-6(9)2-4;;/h4-15,29H,16-21H2,1-3H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,55,56)(H,57,58)(H,59,60);5-7H,8-9H2,1-4H3,(H2,20,24);1-3,7-9H;2*1H4
InChIKeyHXSLZEFUNHGKPR-UHFFFAOYSA-N
MW1573.38 g/mol
LogP7.78
Rot. Bonds30

About benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane

benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane (PubChem CID 158618746) has the molecular formula C75H78BrN7O26 and a molecular weight of 1573.38 g/mol. Its IUPAC name is benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane.

Molecular Properties

Compound Namebenzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane
PubChem CID158618746
Molecular FormulaC75H78BrN7O26
Molecular Weight1573.38 g/mol
Exact Mass1571.42
IUPAC Namebenzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane
SMILESC.C.CC1=C(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2C1COc1cc(OCn2c(C)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccc32)cc(OCn2c(C)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccc32)c1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1CBr.Oc1cc(O)cc(O)c1
InChIInChI=1S/C49H43N5O18.C18H21BrN2O5.C6H6O3.2CH4/c1-22-29(28-7-4-10-32(68-17-35(55)56)41(28)38(22)44(61)47(50)64)16-67-25-13-26(71-20-53-23(2)39(45(62)48(51)65)42-30(53)8-5-11-33(42)69-18-36(57)58)15-27(14-25)72-21-54-24(3)40(46(63)49(52)66)43-31(54)9-6-12-34(43)70-19-37(59)60;1-10-14(16(23)17(20)24)15-11(21(10)9-19)6-5-7-12(15)25-8-13(22)26-18(2,3)4;7-4-1-5(8)3-6(9)2-4;;/h4-15,29H,16-21H2,1-3H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,55,56)(H,57,58)(H,59,60);5-7H,8-9H2,1-4H3,(H2,20,24);1-3,7-9H;2*1H4
InChIKeyHXSLZEFUNHGKPR-UHFFFAOYSA-N
XLogP7.78
TPSA518.93 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001573.38
LogP ≤ 57.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane?
The IUPAC name of benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane (CID 158618746) is benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane.
What is the SMILES notation for benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane?
The canonical SMILES for benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane is C.C.CC1=C(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2C1COc1cc(OCn2c(C)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccc32)cc(OCn2c(C)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccc32)c1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1CBr.Oc1cc(O)cc(O)c1.
What is the InChIKey of benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane?
The InChIKey is HXSLZEFUNHGKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N5O18.C18H21BrN2O5.C6H6O3.2CH4/c1-22-29(28-7-4-10-32(68-17-35(55)56)41(28)38(22)44(61)47(50)64)16-67-25-13-26(71-20-53-23(2)39(45(62)48(51)65)42-30(53)8-5-11-33(42)69-18-36(57)58)15-27(14-25)72-21-54-24(3)40(46(63)49(52)66)43-31(54)9-6-12-34(43)70-19-37(59)60;1-10-14(16(23)17(20)24)15-11(21(10)9-19)6-5-7-12(15)25-8-13(22)26-18(2,3)4;7-4-1-5(8)3-6(9)2-4;;/h4-15,29H,16-21H2,1-3H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,55,56)(H,57,58)(H,59,60);5-7H,8-9H2,1-4H3,(H2,20,24);1-3,7-9H;2*1H4.
What are the key properties of benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane?
benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane has a molecular weight of 1573.38 g/mol, XLogP of 7.78, 30 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-triol;2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane is sourced from PubChem (CID 158618746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).