5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid

C30H25F6NO5 — CID 58818284

About 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid

5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid (PubChem CID 58818284) has the molecular formula C30H25F6NO5 and a molecular weight of 593.52 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid
• PubChem CID: 58818284
• Molecular Formula: C30H25F6NO5
• Molecular Weight: 593.52 g/mol
• Exact Mass: 593.16
• IUPAC Name: 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid
• SMILES: COc1ccc(C(=O)c2c(C)n(-c3cccc(CC(CCC(F)(F)F)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1
• InChI: InChI=1S/C30H25F6NO5/c1-17-26(27(38)19-6-8-22(41-2)9-7-19)24-11-10-23(42-30(34,35)36)16-25(24)37(17)21-5-3-4-18(15-21)14-20(28(39)40)12-13-29(31,32)33/h3-11,15-16,20H,12-14H2,1-2H3,(H,39,40)
• InChIKey: JIFFHCXUWDOGFO-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid?

The IUPAC name of 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid (CID 58818284) is 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid.

What is the SMILES notation for 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid?

The canonical SMILES for 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid is COc1ccc(C(=O)c2c(C)n(-c3cccc(CC(CCC(F)(F)F)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1.

What is the InChIKey of 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid?

The InChIKey is JIFFHCXUWDOGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6NO5/c1-17-26(27(38)19-6-8-22(41-2)9-7-19)24-11-10-23(42-30(34,35)36)16-25(24)37(17)21-5-3-4-18(15-21)14-20(28(39)40)12-13-29(31,32)33/h3-11,15-16,20H,12-14H2,1-2H3,(H,39,40).

What are the key properties of 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid?

5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid has a molecular weight of 593.52 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid is sourced from PubChem (CID 58818284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).