dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate

C35H30N2O7 — CID 59170305

IUPACdibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
SMILESCc1c(C(=O)C(N)=O)c2c(OC(C(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cccc2n1Cc1ccccc1
InChIInChI=1S/C35H30N2O7/c1-23-29(31(38)33(36)39)30-27(37(23)20-24-12-5-2-6-13-24)18-11-19-28(30)44-32(34(40)42-21-25-14-7-3-8-15-25)35(41)43-22-26-16-9-4-10-17-26/h2-19,32H,20-22H2,1H3,(H2,36,39)
InChIKeyNHLMMOXHCWBFPU-UHFFFAOYSA-N
MW590.63 g/mol
LogP4.90
Rot. Bonds12

About dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate

dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate (PubChem CID 59170305) has the molecular formula C35H30N2O7 and a molecular weight of 590.63 g/mol. Its IUPAC name is dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate.

Molecular Properties

Compound Namedibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
PubChem CID59170305
Molecular FormulaC35H30N2O7
Molecular Weight590.63 g/mol
Exact Mass590.21
IUPAC Namedibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
SMILESCc1c(C(=O)C(N)=O)c2c(OC(C(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cccc2n1Cc1ccccc1
InChIInChI=1S/C35H30N2O7/c1-23-29(31(38)33(36)39)30-27(37(23)20-24-12-5-2-6-13-24)18-11-19-28(30)44-32(34(40)42-21-25-14-7-3-8-15-25)35(41)43-22-26-16-9-4-10-17-26/h2-19,32H,20-22H2,1H3,(H2,36,39)
InChIKeyNHLMMOXHCWBFPU-UHFFFAOYSA-N
XLogP4.90
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
CID 10552313
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate
CID 91192628
methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
CID 10833504
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
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352
4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate?
The IUPAC name of dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate (CID 59170305) is dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate.
What is the SMILES notation for dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate?
The canonical SMILES for dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate is Cc1c(C(=O)C(N)=O)c2c(OC(C(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cccc2n1Cc1ccccc1.
What is the InChIKey of dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate?
The InChIKey is NHLMMOXHCWBFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O7/c1-23-29(31(38)33(36)39)30-27(37(23)20-24-12-5-2-6-13-24)18-11-19-28(30)44-32(34(40)42-21-25-14-7-3-8-15-25)35(41)43-22-26-16-9-4-10-17-26/h2-19,32H,20-22H2,1H3,(H2,36,39).
What are the key properties of dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate?
dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate has a molecular weight of 590.63 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate is sourced from PubChem (CID 59170305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).