methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate

C31H25FN2O5 — CID 10208405

IUPACmethyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
SMILESCOC(=O)COc1cc2ccccc2c2c1c(C(=O)C(N)=O)c(C)n2Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C31H25FN2O5/c1-18-27(30(36)31(33)37)28-25(39-17-26(35)38-2)15-22-7-3-4-9-24(22)29(28)34(18)16-19-6-5-8-21(14-19)20-10-12-23(32)13-11-20/h3-15H,16-17H2,1-2H3,(H2,33,37)
InChIKeyNAMSDGVZMOURBQ-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.18
Rot. Bonds8

About methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate

methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate (PubChem CID 10208405) has the molecular formula C31H25FN2O5 and a molecular weight of 524.55 g/mol. Its IUPAC name is methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
PubChem CID10208405
Molecular FormulaC31H25FN2O5
Molecular Weight524.55 g/mol
Exact Mass524.17
IUPAC Namemethyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
SMILESCOC(=O)COc1cc2ccccc2c2c1c(C(=O)C(N)=O)c(C)n2Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C31H25FN2O5/c1-18-27(30(36)31(33)37)28-25(39-17-26(35)38-2)15-22-7-3-4-9-24(22)29(28)34(18)16-19-6-5-8-21(14-19)20-10-12-23(32)13-11-20/h3-15H,16-17H2,1-2H3,(H2,33,37)
InChIKeyNAMSDGVZMOURBQ-UHFFFAOYSA-N
XLogP5.18
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid
CID 139993761
methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279
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
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate
CID 20769054
methyl 2-[3-(2-amino-1-hydroxy-2-oxoethyl)-1-benzyl-2-ethylbenzo[g]indol-4-yl]oxyacetate
CID 142154585
2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide
CID 142148590
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558
methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
CID 158081215
2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid
CID 24951187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate?
The IUPAC name of methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate (CID 10208405) is methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate is COC(=O)COc1cc2ccccc2c2c1c(C(=O)C(N)=O)c(C)n2Cc1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate?
The InChIKey is NAMSDGVZMOURBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O5/c1-18-27(30(36)31(33)37)28-25(39-17-26(35)38-2)15-22-7-3-4-9-24(22)29(28)34(18)16-19-6-5-8-21(14-19)20-10-12-23(32)13-11-20/h3-15H,16-17H2,1-2H3,(H2,33,37).
What are the key properties of methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate?
methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate has a molecular weight of 524.55 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate is sourced from PubChem (CID 10208405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).