4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile

C98H67F17N8O12S3 — CID 159033475

About 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile

4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile (PubChem CID 159033475) has the molecular formula C98H67F17N8O12S3 and a molecular weight of 1967.82 g/mol. Its IUPAC name is 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile
• PubChem CID: 159033475
• Molecular Formula: C98H67F17N8O12S3
• Molecular Weight: 1967.82 g/mol
• Exact Mass: 1966.38
• IUPAC Name: 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile
• SMILES: COCCOc1cc(F)c(-c2cc3cc(-c4ccc(C#N)cc4C)ccc3[nH]2)c(F)c1.COCCOc1cc(F)c(-c2cc3cc(-c4ccc(C#N)cc4C)ccc3n2S(=O)(=O)C(F)(F)F)c(F)c1.COc1cc(F)c(-c2cc3cc(-c4ccc(C#N)cc4C)ccc3n2S(=O)(=O)C(F)(F)F)c(F)c1.Cc1cc(C#N)ccc1-c1ccc2c(c1)cc(-c1c(F)cc(O)cc1F)n2S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C26H19F5N2O4S.C25H20F2N2O2.C24H15F5N2O3S.C23H13F5N2O3S/c1-15-9-16(14-32)3-5-20(15)17-4-6-23-18(10-17)11-24(33(23)38(34,35)26(29,30)31)25-21(27)12-19(13-22(25)28)37-8-7-36-2;1-15-9-16(14-28)3-5-20(15)17-4-6-23-18(10-17)11-24(29-23)25-21(26)12-19(13-22(25)27)31-8-7-30-2;1-13-7-14(12-30)3-5-18(13)15-4-6-21-16(8-15)9-22(31(21)35(32,33)24(27,28)29)23-19(25)10-17(34-2)11-20(23)26;1-12-6-13(11-29)2-4-17(12)14-3-5-20-15(7-14)8-21(30(20)34(32,33)23(26,27)28)22-18(24)9-16(31)10-19(22)25/h3-6,9-13H,7-8H2,1-2H3;3-6,9-13,29H,7-8H2,1-2H3;3-11H,1-2H3;2-10,31H,1H3
• InChIKey: JVECJKZGSSYLPB-UHFFFAOYSA-N
• XLogP: 24.12
• TPSA: 294.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.82
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile?

The IUPAC name of 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile (CID 159033475) is 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile.

What is the SMILES notation for 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile?

The canonical SMILES for 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile is COCCOc1cc(F)c(-c2cc3cc(-c4ccc(C#N)cc4C)ccc3[nH]2)c(F)c1.COCCOc1cc(F)c(-c2cc3cc(-c4ccc(C#N)cc4C)ccc3n2S(=O)(=O)C(F)(F)F)c(F)c1.COc1cc(F)c(-c2cc3cc(-c4ccc(C#N)cc4C)ccc3n2S(=O)(=O)C(F)(F)F)c(F)c1.Cc1cc(C#N)ccc1-c1ccc2c(c1)cc(-c1c(F)cc(O)cc1F)n2S(=O)(=O)C(F)(F)F.

What is the InChIKey of 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile?

The InChIKey is JVECJKZGSSYLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N2O4S.C25H20F2N2O2.C24H15F5N2O3S.C23H13F5N2O3S/c1-15-9-16(14-32)3-5-20(15)17-4-6-23-18(10-17)11-24(33(23)38(34,35)26(29,30)31)25-21(27)12-19(13-22(25)28)37-8-7-36-2;1-15-9-16(14-28)3-5-20(15)17-4-6-23-18(10-17)11-24(29-23)25-21(26)12-19(13-22(25)27)31-8-7-30-2;1-13-7-14(12-30)3-5-18(13)15-4-6-21-16(8-15)9-22(31(21)35(32,33)24(27,28)29)23-19(25)10-17(34-2)11-20(23)26;1-12-6-13(11-29)2-4-17(12)14-3-5-20-15(7-14)8-21(30(20)34(32,33)23(26,27)28)22-18(24)9-16(31)10-19(22)25/h3-6,9-13H,7-8H2,1-2H3;3-6,9-13,29H,7-8H2,1-2H3;3-11H,1-2H3;2-10,31H,1H3.

What are the key properties of 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile?

4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile has a molecular weight of 1967.82 g/mol, XLogP of 24.12, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile is sourced from PubChem (CID 159033475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).