(2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

C27H20Cl2F3NO5 — CID 58818371

About (2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 58818371) has the molecular formula C27H20Cl2F3NO5 and a molecular weight of 566.36 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
• PubChem CID: 58818371
• Molecular Formula: C27H20Cl2F3NO5
• Molecular Weight: 566.36 g/mol
• Exact Mass: 565.07
• IUPAC Name: (2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
• SMILES: Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1Cl
• InChI: InChI=1S/C27H20Cl2F3NO5/c1-14-24(25(34)16-3-5-18(28)6-4-16)21-9-7-20(38-27(30,31)32)12-23(21)33(14)13-17-11-19(8-10-22(17)29)37-15(2)26(35)36/h3-12,15H,13H2,1-2H3,(H,35,36)/t15-/m0/s1
• InChIKey: UVYURVPMIBTGAV-HNNXBMFYSA-N
• XLogP: 7.29
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.36
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid (CID 58818371) is (2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1Cl.

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

The InChIKey is UVYURVPMIBTGAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H20Cl2F3NO5/c1-14-24(25(34)16-3-5-18(28)6-4-16)21-9-7-20(38-27(30,31)32)12-23(21)33(14)13-17-11-19(8-10-22(17)29)37-15(2)26(35)36/h3-12,15H,13H2,1-2H3,(H,35,36)/t15-/m0/s1.

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

(2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 566.36 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 58818371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).