(2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid

C26H18ClF4NO5 — CID 69315549

About (2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid

(2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid (PubChem CID 69315549) has the molecular formula C26H18ClF4NO5 and a molecular weight of 535.88 g/mol. Its IUPAC name is (2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid
• PubChem CID: 69315549
• Molecular Formula: C26H18ClF4NO5
• Molecular Weight: 535.88 g/mol
• Exact Mass: 535.08
• IUPAC Name: (2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid
• SMILES: Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1-c1cc(O[C@H](C)C(=O)O)ccc1F
• InChI: InChI=1S/C26H18ClF4NO5/c1-13-23(24(33)15-3-5-16(27)6-4-15)19-9-7-18(37-26(29,30)31)12-21(19)32(13)22-11-17(8-10-20(22)28)36-14(2)25(34)35/h3-12,14H,1-2H3,(H,34,35)/t14-/m1/s1
• InChIKey: FVYPOZFNMKWJEB-CQSZACIVSA-N
• XLogP: 6.71
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.88
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid (CID 69315549) is (2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid.

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

The canonical SMILES for (2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid is Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1-c1cc(O[C@H](C)C(=O)O)ccc1F.

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

The InChIKey is FVYPOZFNMKWJEB-CQSZACIVSA-N. The full InChI is InChI=1S/C26H18ClF4NO5/c1-13-23(24(33)15-3-5-16(27)6-4-15)19-9-7-18(37-26(29,30)31)12-21(19)32(13)22-11-17(8-10-20(22)28)36-14(2)25(34)35/h3-12,14H,1-2H3,(H,34,35)/t14-/m1/s1.

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

(2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid has a molecular weight of 535.88 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid is sourced from PubChem (CID 69315549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).