1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid

C113H76F13N7O20 — CID 158404313

IUPAC1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(c1)cc(C(=O)O)n2CC(=O)c1ccc(F)cc1.O=C(Cn1c(C(=O)O)cc2cc(OC(F)(F)F)ccc21)c1ccc(F)cc1.O=C(Cn1c(C(=O)O)cc2cc([N+](=O)[O-])ccc21)c1ccc(F)cc1.O=C(O)c1cc2cc(OCc3ccccc3)ccc2n1-c1ccc(C(F)(F)F)cc1.O=C(O)c1cc2ccccc2n1-c1ccc(-c2ccccc2)cc1F.O=C(O)c1cc2ccccc2n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16F3NO3.C21H14FNO2.C18H11F4NO4.C18H14FNO4.C17H11FN2O5.C16H10F3NO2/c24-23(25,26)17-6-8-18(9-7-17)27-20-11-10-19(12-16(20)13-21(27)22(28)29)30-14-15-4-2-1-3-5-15;22-17-12-15(14-6-2-1-3-7-14)10-11-19(17)23-18-9-5-4-8-16(18)13-20(23)21(24)25;19-12-3-1-10(2-4-12)16(24)9-23-14-6-5-13(27-18(20,21)22)7-11(14)8-15(23)17(25)26;1-24-14-6-7-15-12(8-14)9-16(18(22)23)20(15)10-17(21)11-2-4-13(19)5-3-11;18-12-3-1-10(2-4-12)16(21)9-19-14-6-5-13(20(24)25)7-11(14)8-15(19)17(22)23;17-16(18,19)11-5-7-12(8-6-11)20-13-4-2-1-3-10(13)9-14(20)15(21)22/h1-13H,14H2,(H,28,29);1-13H,(H,24,25);1-8H,9H2,(H,25,26);2-9H,10H2,1H3,(H,22,23);1-8H,9H2,(H,22,23);1-9H,(H,21,22)
InChIKeyGYMJLVCLEWTXPU-UHFFFAOYSA-N
MW2098.85 g/mol
LogP26.31
Rot. Bonds25

About 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid

1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid (PubChem CID 158404313) has the molecular formula C113H76F13N7O20 and a molecular weight of 2098.85 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid
PubChem CID158404313
Molecular FormulaC113H76F13N7O20
Molecular Weight2098.85 g/mol
Exact Mass2097.49
IUPAC Name1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(c1)cc(C(=O)O)n2CC(=O)c1ccc(F)cc1.O=C(Cn1c(C(=O)O)cc2cc(OC(F)(F)F)ccc21)c1ccc(F)cc1.O=C(Cn1c(C(=O)O)cc2cc([N+](=O)[O-])ccc21)c1ccc(F)cc1.O=C(O)c1cc2cc(OCc3ccccc3)ccc2n1-c1ccc(C(F)(F)F)cc1.O=C(O)c1cc2ccccc2n1-c1ccc(-c2ccccc2)cc1F.O=C(O)c1cc2ccccc2n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16F3NO3.C21H14FNO2.C18H11F4NO4.C18H14FNO4.C17H11FN2O5.C16H10F3NO2/c24-23(25,26)17-6-8-18(9-7-17)27-20-11-10-19(12-16(20)13-21(27)22(28)29)30-14-15-4-2-1-3-5-15;22-17-12-15(14-6-2-1-3-7-14)10-11-19(17)23-18-9-5-4-8-16(18)13-20(23)21(24)25;19-12-3-1-10(2-4-12)16(24)9-23-14-6-5-13(27-18(20,21)22)7-11(14)8-15(23)17(25)26;1-24-14-6-7-15-12(8-14)9-16(18(22)23)20(15)10-17(21)11-2-4-13(19)5-3-11;18-12-3-1-10(2-4-12)16(21)9-19-14-6-5-13(20(24)25)7-11(14)8-15(19)17(22)23;17-16(18,19)11-5-7-12(8-6-11)20-13-4-2-1-3-10(13)9-14(20)15(21)22/h1-13H,14H2,(H,28,29);1-13H,(H,24,25);1-8H,9H2,(H,25,26);2-9H,10H2,1H3,(H,22,23);1-8H,9H2,(H,22,23);1-9H,(H,21,22)
InChIKeyGYMJLVCLEWTXPU-UHFFFAOYSA-N
XLogP26.31
TPSA375.42 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002098.85
LogP ≤ 526.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid 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

1-(4-Isopropoxyphenyl)-5-(4-trifluoromethylphenoxy)indole-2-carboxylic acid hemihydrate
CID 87748943
2-[6-Fluoro-5-[2-[6-fluoro-5-[2-[6-fluoro-5-[2-[6-fluoro-5-[2-[6-fluoro-5-[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoyl]oxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]hexanoyloxy]-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]pentanoyloxy]-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]butanoyloxy]-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]propanoyloxy]-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
CID 87990298
ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
CID 157067403
3-(4-Cyclopropylphenyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-cyclopropylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid;3-[4-(furan-2-yl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 158261569
ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
CID 158571350
7-Methoxy-4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid;bis(5-methyl-1-propylindole-2-carboxylic acid);bis(5-phenylmethoxy-1-propylindole-2-carboxylic acid);5-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid;4-propoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid;1-propylindole-2-carboxylic acid
CID 158580230
1-[[3-(Cyclopropylmethoxy)phenyl]methyl]-3-(3-methylphenyl)indole-2-carboxylic acid;3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 159089070
1-(2,5-Difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 159228066
3-[3-(Cyclopentanecarbonylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[3-(cyclopropylcarbamoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 160330564
ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
CID 160825176
1-[[3-(Cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid;1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methylphenyl)indole-2-carboxylic acid;1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-propan-2-ylphenyl)indole-2-carboxylic acid;3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 161282448
1,3-dimethyl-6-(trifluoromethyl)indol-5-ol;ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
CID 161590674

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid (CID 158404313) is 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid is COc1ccc2c(c1)cc(C(=O)O)n2CC(=O)c1ccc(F)cc1.O=C(Cn1c(C(=O)O)cc2cc(OC(F)(F)F)ccc21)c1ccc(F)cc1.O=C(Cn1c(C(=O)O)cc2cc([N+](=O)[O-])ccc21)c1ccc(F)cc1.O=C(O)c1cc2cc(OCc3ccccc3)ccc2n1-c1ccc(C(F)(F)F)cc1.O=C(O)c1cc2ccccc2n1-c1ccc(-c2ccccc2)cc1F.O=C(O)c1cc2ccccc2n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The InChIKey is GYMJLVCLEWTXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3.C21H14FNO2.C18H11F4NO4.C18H14FNO4.C17H11FN2O5.C16H10F3NO2/c24-23(25,26)17-6-8-18(9-7-17)27-20-11-10-19(12-16(20)13-21(27)22(28)29)30-14-15-4-2-1-3-5-15;22-17-12-15(14-6-2-1-3-7-14)10-11-19(17)23-18-9-5-4-8-16(18)13-20(23)21(24)25;19-12-3-1-10(2-4-12)16(24)9-23-14-6-5-13(27-18(20,21)22)7-11(14)8-15(23)17(25)26;1-24-14-6-7-15-12(8-14)9-16(18(22)23)20(15)10-17(21)11-2-4-13(19)5-3-11;18-12-3-1-10(2-4-12)16(21)9-19-14-6-5-13(20(24)25)7-11(14)8-15(19)17(22)23;17-16(18,19)11-5-7-12(8-6-11)20-13-4-2-1-3-10(13)9-14(20)15(21)22/h1-13H,14H2,(H,28,29);1-13H,(H,24,25);1-8H,9H2,(H,25,26);2-9H,10H2,1H3,(H,22,23);1-8H,9H2,(H,22,23);1-9H,(H,21,22).
What are the key properties of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid has a molecular weight of 2098.85 g/mol, XLogP of 26.31, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-methoxyindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-nitroindole-2-carboxylic acid;1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(trifluoromethoxy)indole-2-carboxylic acid;1-(2-fluoro-4-phenylphenyl)indole-2-carboxylic acid;5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 158404313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).