2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid

C30H23FN2O5 — CID 139993761

IUPAC2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)c3ccccc3cc2n1Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C30H23FN2O5/c1-17-26(28(36)30(32)37)27-24(14-21-6-2-3-8-23(21)29(27)38-16-25(34)35)33(17)15-18-5-4-7-20(13-18)19-9-11-22(31)12-10-19/h2-14H,15-16H2,1H3,(H2,32,37)(H,34,35)
InChIKeyIQMNUBBMTYCMTN-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.09
Rot. Bonds8

About 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid

2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid (PubChem CID 139993761) has the molecular formula C30H23FN2O5 and a molecular weight of 510.52 g/mol. Its IUPAC name is 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid
PubChem CID139993761
Molecular FormulaC30H23FN2O5
Molecular Weight510.52 g/mol
Exact Mass510.16
IUPAC Name2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)c3ccccc3cc2n1Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C30H23FN2O5/c1-17-26(28(36)30(32)37)27-24(14-21-6-2-3-8-23(21)29(27)38-16-25(34)35)33(17)15-18-5-4-7-20(13-18)19-9-11-22(31)12-10-19/h2-14H,15-16H2,1H3,(H2,32,37)(H,34,35)
InChIKeyIQMNUBBMTYCMTN-UHFFFAOYSA-N
XLogP5.09
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
CID 10208405
2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide
CID 142148590
2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene
CID 142148592
2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid
CID 161392898
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
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
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120
2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane
CID 90817643
2-[4-(2-amino-2-oxoethoxy)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 143459495

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid (CID 139993761) is 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)c3ccccc3cc2n1Cc1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid?
The InChIKey is IQMNUBBMTYCMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2O5/c1-17-26(28(36)30(32)37)27-24(14-21-6-2-3-8-23(21)29(27)38-16-25(34)35)33(17)15-18-5-4-7-20(13-18)19-9-11-22(31)12-10-19/h2-14H,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[f]indol-4-yl]oxyacetic acid?
2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid has a molecular weight of 510.52 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid is sourced from PubChem (CID 139993761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).