(2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid

C26H21ClF3NO9S — CID 67430502

About (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid

(2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid (PubChem CID 67430502) has the molecular formula C26H21ClF3NO9S and a molecular weight of 615.97 g/mol. Its IUPAC name is (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid
• PubChem CID: 67430502
• Molecular Formula: C26H21ClF3NO9S
• Molecular Weight: 615.97 g/mol
• Exact Mass: 615.06
• IUPAC Name: (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(O[C@@H](C)C(=O)O)(c3ccccc3OC)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
• InChI: InChI=1S/C26H21ClF3NO9S/c1-14(23(32)33)39-25(17-6-4-5-7-20(17)38-3)18-12-15(27)8-10-19(18)31(24(25)34)41(35,36)22-11-9-16(37-2)13-21(22)40-26(28,29)30/h4-14H,1-3H3,(H,32,33)/t14-,25?/m0/s1
• InChIKey: JGPYBAHXVPEGRD-GQBYZMJGSA-N
• XLogP: 4.72
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.97
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid (CID 67430502) is (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid is COc1ccc(S(=O)(=O)N2C(=O)C(O[C@@H](C)C(=O)O)(c3ccccc3OC)c3cc(Cl)ccc32)c(OC(F)(F)F)c1.

What is the InChIKey of (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid?

The InChIKey is JGPYBAHXVPEGRD-GQBYZMJGSA-N. The full InChI is InChI=1S/C26H21ClF3NO9S/c1-14(23(32)33)39-25(17-6-4-5-7-20(17)38-3)18-12-15(27)8-10-19(18)31(24(25)34)41(35,36)22-11-9-16(37-2)13-21(22)40-26(28,29)30/h4-14H,1-3H3,(H,32,33)/t14-,25?/m0/s1.

What are the key properties of (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid?

(2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid has a molecular weight of 615.97 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid is sourced from PubChem (CID 67430502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).