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

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 Name: 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
• Molecular Formula: C₆₅H₄₉F₅N₄O₈
• Molecular Weight: 1109.12 g/mol
• Exact Mass: 1108.35
• IUPAC Name: 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
• SMILES: 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
• InChI: 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)
• InChIKey: FKZOTUYSDSQYQK-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 168.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.12
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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).

Sources

• PubChem CID 158063960 — identifiers, structure, computed properties (public domain)

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