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

C27H21ClF3NO6 — CID 69321687

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

(2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid (PubChem CID 69321687) has the molecular formula C27H21ClF3NO6 and a molecular weight of 547.91 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
• PubChem CID: 69321687
• Molecular Formula: C27H21ClF3NO6
• Molecular Weight: 547.91 g/mol
• Exact Mass: 547.10
• IUPAC Name: (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
• SMILES: COc1ccc(C(=O)c2c(C)n(-c3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3cc(OC(F)(F)F)ccc23)cc1
• InChI: InChI=1S/C27H21ClF3NO6/c1-14-24(25(33)16-4-6-17(36-3)7-5-16)20-10-8-19(38-27(29,30)31)13-22(20)32(14)23-12-18(9-11-21(23)28)37-15(2)26(34)35/h4-13,15H,1-3H3,(H,34,35)/t15-/m0/s1
• InChIKey: CEZIIBKHFGQQSV-HNNXBMFYSA-N
• XLogP: 6.58
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.91
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid (CID 69321687) is (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid is COc1ccc(C(=O)c2c(C)n(-c3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3cc(OC(F)(F)F)ccc23)cc1.

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

The InChIKey is CEZIIBKHFGQQSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H21ClF3NO6/c1-14-24(25(33)16-4-6-17(36-3)7-5-16)20-10-8-19(38-27(29,30)31)13-22(20)32(14)23-12-18(9-11-21(23)28)37-15(2)26(34)35/h4-13,15H,1-3H3,(H,34,35)/t15-/m0/s1.

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

(2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid has a molecular weight of 547.91 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 69321687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).