3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid

C65H49F5N4O8 — CID 158063960

IUPAC3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2ccc(F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(F)c2)c2ccc(C(=O)O)cc21.Cn1cc(-c2ccccc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H12F3NO2.2C16H12FNO2.C16H13NO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-18-9-14(10-2-5-12(17)6-3-10)13-7-4-11(16(19)20)8-15(13)18;1-18-9-14(10-3-2-4-12(17)7-10)13-6-5-11(16(19)20)8-15(13)18;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16(18)19)9-15(13)17/h2-9H,1H3,(H,22,23);2*2-9H,1H3,(H,19,20);2-10H,1H3,(H,18,19)
InChIKeyFKZOTUYSDSQYQK-UHFFFAOYSA-N
MW1109.12 g/mol
LogP15.47
Rot. Bonds8

About 3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid

3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid (PubChem CID 158063960) has the molecular formula C65H49F5N4O8 and a molecular weight of 1109.12 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
PubChem CID158063960
Molecular FormulaC65H49F5N4O8
Molecular Weight1109.12 g/mol
Exact Mass1108.35
IUPAC Name3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2ccc(F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(F)c2)c2ccc(C(=O)O)cc21.Cn1cc(-c2ccccc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H12F3NO2.2C16H12FNO2.C16H13NO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-18-9-14(10-2-5-12(17)6-3-10)13-7-4-11(16(19)20)8-15(13)18;1-18-9-14(10-3-2-4-12(17)7-10)13-6-5-11(16(19)20)8-15(13)18;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16(18)19)9-15(13)17/h2-9H,1H3,(H,22,23);2*2-9H,1H3,(H,19,20);2-10H,1H3,(H,18,19)
InChIKeyFKZOTUYSDSQYQK-UHFFFAOYSA-N
XLogP15.47
TPSA168.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.12
LogP ≤ 515.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid with MolForge

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Related Compounds

1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 56589588
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142
3-[[6-[1-[(3-Ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
3-[[6-[1-[(3-Carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682144
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682149
3-[[6-(1-Methylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682167
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998741
3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The IUPAC name of 3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid (CID 158063960) is 3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The canonical SMILES for 3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid is Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2ccc(F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(F)c2)c2ccc(C(=O)O)cc21.Cn1cc(-c2ccccc2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The InChIKey is FKZOTUYSDSQYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2.2C16H12FNO2.C16H13NO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-18-9-14(10-2-5-12(17)6-3-10)13-7-4-11(16(19)20)8-15(13)18;1-18-9-14(10-3-2-4-12(17)7-10)13-6-5-11(16(19)20)8-15(13)18;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16(18)19)9-15(13)17/h2-9H,1H3,(H,22,23);2*2-9H,1H3,(H,19,20);2-10H,1H3,(H,18,19).
What are the key properties of 3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid has a molecular weight of 1109.12 g/mol, XLogP of 15.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid is sourced from PubChem (CID 158063960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).