methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate

C50H47N3O8 — CID 159717028

IUPACmethyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc3ccccc3c2n1Cc1ccccc1.CCc1cc2c(OCC(=O)OC)cc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C26H24N2O5.C24H23NO3/c1-3-19-22(25(30)26(27)31)23-20(33-15-21(29)32-2)13-17-11-7-8-12-18(17)24(23)28(19)14-16-9-5-4-6-10-16;1-3-19-14-21-22(28-16-23(26)27-2)13-18-11-7-8-12-20(18)24(21)25(19)15-17-9-5-4-6-10-17/h4-13H,3,14-15H2,1-2H3,(H2,27,31);4-14H,3,15-16H2,1-2H3
InChIKeyMZOHNFSVTJDQNA-UHFFFAOYSA-N
MW817.94 g/mol
LogP8.58
Rot. Bonds14

About methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate

methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate (PubChem CID 159717028) has the molecular formula C50H47N3O8 and a molecular weight of 817.94 g/mol. Its IUPAC name is methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
PubChem CID159717028
Molecular FormulaC50H47N3O8
Molecular Weight817.94 g/mol
Exact Mass817.34
IUPAC Namemethyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc3ccccc3c2n1Cc1ccccc1.CCc1cc2c(OCC(=O)OC)cc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C26H24N2O5.C24H23NO3/c1-3-19-22(25(30)26(27)31)23-20(33-15-21(29)32-2)13-17-11-7-8-12-18(17)24(23)28(19)14-16-9-5-4-6-10-16;1-3-19-14-21-22(28-16-23(26)27-2)13-18-11-7-8-12-20(18)24(21)25(19)15-17-9-5-4-6-10-17/h4-13H,3,14-15H2,1-2H3,(H2,27,31);4-14H,3,15-16H2,1-2H3
InChIKeyMZOHNFSVTJDQNA-UHFFFAOYSA-N
XLogP8.58
TPSA141.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.94
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate with MolForge

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Related Compounds

methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279
methyl 2-[3-(2-amino-1-hydroxy-2-oxoethyl)-1-benzyl-2-ethylbenzo[g]indol-4-yl]oxyacetate
CID 142154585
2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid
CID 24951187
methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
CID 10208405
2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetic acid;methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
CID 159767961
methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate
CID 20769054
dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(2,2,2-trideuterioethyl)indol-4-yl]oxyacetate
CID 56925221
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(1,1,2,2,2-pentadeuterioethyl)indol-4-yl]oxyacetate
CID 56925137
methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
CID 18008135

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate?
The IUPAC name of methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate (CID 159717028) is methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate.
What is the SMILES notation for methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate?
The canonical SMILES for methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc3ccccc3c2n1Cc1ccccc1.CCc1cc2c(OCC(=O)OC)cc3ccccc3c2n1Cc1ccccc1.
What is the InChIKey of methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate?
The InChIKey is MZOHNFSVTJDQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5.C24H23NO3/c1-3-19-22(25(30)26(27)31)23-20(33-15-21(29)32-2)13-17-11-7-8-12-18(17)24(23)28(19)14-16-9-5-4-6-10-16;1-3-19-14-21-22(28-16-23(26)27-2)13-18-11-7-8-12-20(18)24(21)25(19)15-17-9-5-4-6-10-17/h4-13H,3,14-15H2,1-2H3,(H2,27,31);4-14H,3,15-16H2,1-2H3.
What are the key properties of methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate?
methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate has a molecular weight of 817.94 g/mol, XLogP of 8.58, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate is sourced from PubChem (CID 159717028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).