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

C61H48F2N4O10 — CID 159767961

IUPAC2-[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
SMILESCOC(=O)COc1cc2ccccc2c2c1c(C(=O)C(N)=O)c(C)n2Cc1cccc(-c2ccc(F)cc2)c1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C31H25FN2O5.C30H23FN2O5/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;1-17-26(29(36)30(32)37)27-24(38-16-25(34)35)14-21-6-2-3-8-23(21)28(27)33(17)15-18-5-4-7-20(13-18)19-9-11-22(31)12-10-19/h3-15H,16-17H2,1-2H3,(H2,33,37);2-14H,15-16H2,1H3,(H2,32,37)(H,34,35)
InChIKeyNFSYMKQXXOFQIN-UHFFFAOYSA-N
MW1035.07 g/mol
LogP10.27
Rot. Bonds16

About 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

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 (PubChem CID 159767961) has the molecular formula C61H48F2N4O10 and a molecular weight of 1035.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159767961
Molecular FormulaC61H48F2N4O10
Molecular Weight1035.07 g/mol
Exact Mass1034.33
IUPAC Name2-[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
SMILESCOC(=O)COc1cc2ccccc2c2c1c(C(=O)C(N)=O)c(C)n2Cc1cccc(-c2ccc(F)cc2)c1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C31H25FN2O5.C30H23FN2O5/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;1-17-26(29(36)30(32)37)27-24(38-16-25(34)35)14-21-6-2-3-8-23(21)28(27)33(17)15-18-5-4-7-20(13-18)19-9-11-22(31)12-10-19/h3-15H,16-17H2,1-2H3,(H2,33,37);2-14H,15-16H2,1H3,(H2,32,37)(H,34,35)
InChIKeyNFSYMKQXXOFQIN-UHFFFAOYSA-N
XLogP10.27
TPSA212.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.07
LogP ≤ 510.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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

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[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
2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid
CID 24951187
2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene
CID 142148592
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid
CID 20769027

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)COc1cc2ccccc2c2c1c(C(=O)C(N)=O)c(C)n2Cc1cccc(-c2ccc(F)cc2)c1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 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?
The InChIKey is NFSYMKQXXOFQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O5.C30H23FN2O5/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;1-17-26(29(36)30(32)37)27-24(38-16-25(34)35)14-21-6-2-3-8-23(21)28(27)33(17)15-18-5-4-7-20(13-18)19-9-11-22(31)12-10-19/h3-15H,16-17H2,1-2H3,(H2,33,37);2-14H,15-16H2,1H3,(H2,32,37)(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 1035.07 g/mol, XLogP of 10.27, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159767961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).