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

C49H43N5O18 — CID 58896013

IUPAC2-[[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
SMILESCC1=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
InChIInChI=1S/C49H43N5O18/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/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)
InChIKeyFMALRWKGIOTZJY-UHFFFAOYSA-N
MW989.90 g/mol
LogP3.02
Rot. Bonds24

About 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

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 (PubChem CID 58896013) has the molecular formula C49H43N5O18 and a molecular weight of 989.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID58896013
Molecular FormulaC49H43N5O18
Molecular Weight989.90 g/mol
Exact Mass989.26
IUPAC Name2-[[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
SMILESCC1=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
InChIInChI=1S/C49H43N5O18/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/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)
InChIKeyFMALRWKGIOTZJY-UHFFFAOYSA-N
XLogP3.02
TPSA357.62 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.90
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid
CID 58017199
2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 143459697
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
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
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
2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-4-yl]oxyacetic acid;2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylindol-3-yl]-2-oxoacetamide
CID 158711079
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558
2-[2-methyl-4-(2-oxoethoxy)-1-prop-2-enylindol-3-yl]-2-oxoacetamide
CID 89359009
2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid
CID 142170559
trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium
CID 58895946

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 58896013) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is FMALRWKGIOTZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N5O18/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/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).
What are the key properties of 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?
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 has a molecular weight of 989.90 g/mol, XLogP of 3.02, 24 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58896013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).