tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate

C44H44N4O10 — CID 58895966

IUPACtert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
SMILESCCOc1cccc2c1c(C(=O)C(N)=O)c(C)n2COc1ccccc1-c1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C44H44N4O10/c1-7-54-33-20-12-16-29-38(33)36(40(50)42(45)52)25(2)47(29)23-56-31-18-10-8-14-27(31)28-15-9-11-19-32(28)57-24-48-26(3)37(41(51)43(46)53)39-30(48)17-13-21-34(39)55-22-35(49)58-44(4,5)6/h8-21H,7,22-24H2,1-6H3,(H2,45,52)(H2,46,53)
InChIKeyBNVOMFGWSBXICD-UHFFFAOYSA-N
MW788.85 g/mol
LogP6.41
Rot. Bonds16

About tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate

tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate (PubChem CID 58895966) has the molecular formula C44H44N4O10 and a molecular weight of 788.85 g/mol. Its IUPAC name is tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
PubChem CID58895966
Molecular FormulaC44H44N4O10
Molecular Weight788.85 g/mol
Exact Mass788.31
IUPAC Nametert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
SMILESCCOc1cccc2c1c(C(=O)C(N)=O)c(C)n2COc1ccccc1-c1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C44H44N4O10/c1-7-54-33-20-12-16-29-38(33)36(40(50)42(45)52)25(2)47(29)23-56-31-18-10-8-14-27(31)28-15-9-11-19-32(28)57-24-48-26(3)37(41(51)43(46)53)39-30(48)17-13-21-34(39)55-22-35(49)58-44(4,5)6/h8-21H,7,22-24H2,1-6H3,(H2,45,52)(H2,46,53)
InChIKeyBNVOMFGWSBXICD-UHFFFAOYSA-N
XLogP6.41
TPSA193.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.85
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 158669081
trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium
CID 58895946
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 10814787
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
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400
2-[2-methyl-4-(2-oxoethoxy)-1-prop-2-enylindol-3-yl]-2-oxoacetamide
CID 89359009
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate
CID 68546620
tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate (CID 58895966) is tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate is CCOc1cccc2c1c(C(=O)C(N)=O)c(C)n2COc1ccccc1-c1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc21.
What is the InChIKey of tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate?
The InChIKey is BNVOMFGWSBXICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O10/c1-7-54-33-20-12-16-29-38(33)36(40(50)42(45)52)25(2)47(29)23-56-31-18-10-8-14-27(31)28-15-9-11-19-32(28)57-24-48-26(3)37(41(51)43(46)53)39-30(48)17-13-21-34(39)55-22-35(49)58-44(4,5)6/h8-21H,7,22-24H2,1-6H3,(H2,45,52)(H2,46,53).
What are the key properties of tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate?
tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate has a molecular weight of 788.85 g/mol, XLogP of 6.41, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate is sourced from PubChem (CID 58895966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).