(2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

C26H20Cl2F3NO4S — CID 58818342

About (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

(2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 58818342) has the molecular formula C26H20Cl2F3NO4S and a molecular weight of 570.42 g/mol. Its IUPAC name is (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
• PubChem CID: 58818342
• Molecular Formula: C26H20Cl2F3NO4S
• Molecular Weight: 570.42 g/mol
• Exact Mass: 569.04
• IUPAC Name: (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
• SMILES: Cc1c(Sc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1ccc(Cl)c(O[C@H](C)C(=O)O)c1
• InChI: InChI=1S/C26H20Cl2F3NO4S/c1-14-24(37-19-7-4-17(27)5-8-19)20-9-6-18(36-26(29,30)31)12-22(20)32(14)13-16-3-10-21(28)23(11-16)35-15(2)25(33)34/h3-12,15H,13H2,1-2H3,(H,33,34)/t15-/m1/s1
• InChIKey: WFKWCLXCNCBACV-OAHLLOKOSA-N
• XLogP: 8.21
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.42
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (CID 58818342) is (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(Sc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1ccc(Cl)c(O[C@H](C)C(=O)O)c1.

What is the InChIKey of (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?

The InChIKey is WFKWCLXCNCBACV-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H20Cl2F3NO4S/c1-14-24(37-19-7-4-17(27)5-8-19)20-9-6-18(36-26(29,30)31)12-22(20)32(14)13-16-3-10-21(28)23(11-16)35-15(2)25(33)34/h3-12,15H,13H2,1-2H3,(H,33,34)/t15-/m1/s1.

What are the key properties of (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid?

(2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 570.42 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-chloro-5-[[3-(4-chlorophenyl)sulfanyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 58818342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).