tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate

C30H30N2O5 — CID 58895980

IUPACtert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H30N2O5/c1-19-26(28(34)29(31)35)27-23(11-8-12-24(27)36-18-25(33)37-30(2,3)4)32(19)17-20-13-15-22(16-14-20)21-9-6-5-7-10-21/h5-16H,17-18H2,1-4H3,(H2,31,35)
InChIKeyJQMOHFQALZXFBN-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.05
Rot. Bonds8

About tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate

tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate (PubChem CID 58895980) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
PubChem CID58895980
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Nametert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H30N2O5/c1-19-26(28(34)29(31)35)27-23(11-8-12-24(27)36-18-25(33)37-30(2,3)4)32(19)17-20-13-15-22(16-14-20)21-9-6-5-7-10-21/h5-16H,17-18H2,1-4H3,(H2,31,35)
InChIKeyJQMOHFQALZXFBN-UHFFFAOYSA-N
XLogP5.05
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558
trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium
CID 58895946
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
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
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
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate
CID 58895959
4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198
dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
CID 59170305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate (CID 58895980) is tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate?
The InChIKey is JQMOHFQALZXFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-19-26(28(34)29(31)35)27-23(11-8-12-24(27)36-18-25(33)37-30(2,3)4)32(19)17-20-13-15-22(16-14-20)21-9-6-5-7-10-21/h5-16H,17-18H2,1-4H3,(H2,31,35).
What are the key properties of tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate?
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate has a molecular weight of 498.58 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate is sourced from PubChem (CID 58895980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).