2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid

C96H65ClF10N4O15 — CID 173114463

IUPAC2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESCc1ccc(Cn2cc(C(=O)C(=O)O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1.O=C(O)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.O=C(O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3cccc(Cl)c3)ccc12.O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3cccc(OC(F)(F)F)c3)cc12
InChIInChI=1S/C25H18F3NO4.C24H15F4NO4.C24H16F3NO4.C23H16ClNO3/c1-15-2-4-16(5-3-15)13-29-14-21(23(30)24(31)32)20-12-18(8-11-22(20)29)17-6-9-19(10-7-17)33-25(26,27)28;25-17-6-1-14(2-7-17)12-29-13-20(22(30)23(31)32)19-11-16(5-10-21(19)29)15-3-8-18(9-4-15)33-24(26,27)28;25-24(26,27)32-18-8-4-7-16(11-18)17-9-10-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-5-2-1-3-6-15;24-18-8-4-7-16(11-18)17-9-10-19-20(22(26)23(27)28)14-25(21(19)12-17)13-15-5-2-1-3-6-15/h2-12,14H,13H2,1H3,(H,31,32);1-11,13H,12H2,(H,31,32);1-12,14H,13H2,(H,30,31);1-12,14H,13H2,(H,27,28)
InChIKeyUIAHREUDPKPEDP-UHFFFAOYSA-N
MW1740.02 g/mol
LogP22.29
Rot. Bonds23

About 2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid

2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 173114463) has the molecular formula C96H65ClF10N4O15 and a molecular weight of 1740.02 g/mol. Its IUPAC name is 2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
PubChem CID173114463
Molecular FormulaC96H65ClF10N4O15
Molecular Weight1740.02 g/mol
Exact Mass1738.40
IUPAC Name2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESCc1ccc(Cn2cc(C(=O)C(=O)O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1.O=C(O)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.O=C(O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3cccc(Cl)c3)ccc12.O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3cccc(OC(F)(F)F)c3)cc12
InChIInChI=1S/C25H18F3NO4.C24H15F4NO4.C24H16F3NO4.C23H16ClNO3/c1-15-2-4-16(5-3-15)13-29-14-21(23(30)24(31)32)20-12-18(8-11-22(20)29)17-6-9-19(10-7-17)33-25(26,27)28;25-17-6-1-14(2-7-17)12-29-13-20(22(30)23(31)32)19-11-16(5-10-21(19)29)15-3-8-18(9-4-15)33-24(26,27)28;25-24(26,27)32-18-8-4-7-16(11-18)17-9-10-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-5-2-1-3-6-15;24-18-8-4-7-16(11-18)17-9-10-19-20(22(26)23(27)28)14-25(21(19)12-17)13-15-5-2-1-3-6-15/h2-12,14H,13H2,1H3,(H,31,32);1-11,13H,12H2,(H,31,32);1-12,14H,13H2,(H,30,31);1-12,14H,13H2,(H,27,28)
InChIKeyUIAHREUDPKPEDP-UHFFFAOYSA-N
XLogP22.29
TPSA264.89 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001740.02
LogP ≤ 522.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid (CID 173114463) is 2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid is Cc1ccc(Cn2cc(C(=O)C(=O)O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1.O=C(O)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.O=C(O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3cccc(Cl)c3)ccc12.O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3cccc(OC(F)(F)F)c3)cc12.
What is the InChIKey of 2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is UIAHREUDPKPEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4.C24H15F4NO4.C24H16F3NO4.C23H16ClNO3/c1-15-2-4-16(5-3-15)13-29-14-21(23(30)24(31)32)20-12-18(8-11-22(20)29)17-6-9-19(10-7-17)33-25(26,27)28;25-17-6-1-14(2-7-17)12-29-13-20(22(30)23(31)32)19-11-16(5-10-21(19)29)15-3-8-18(9-4-15)33-24(26,27)28;25-24(26,27)32-18-8-4-7-16(11-18)17-9-10-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-5-2-1-3-6-15;24-18-8-4-7-16(11-18)17-9-10-19-20(22(26)23(27)28)14-25(21(19)12-17)13-15-5-2-1-3-6-15/h2-12,14H,13H2,1H3,(H,31,32);1-11,13H,12H2,(H,31,32);1-12,14H,13H2,(H,30,31);1-12,14H,13H2,(H,27,28).
What are the key properties of 2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 1740.02 g/mol, XLogP of 22.29, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 173114463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).