3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid

C31H28FNO6S — CID 70667721

About 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid

3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 70667721) has the molecular formula C31H28FNO6S and a molecular weight of 561.63 g/mol. Its IUPAC name is 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
• PubChem CID: 70667721
• Molecular Formula: C31H28FNO6S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.16
• IUPAC Name: 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
• SMILES: COc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1cccc(-c2ccc(OCc3ccccc3)cc2F)c1
• InChI: InChI=1S/C31H28FNO6S/c1-38-24-12-14-30-28(17-24)23(10-15-31(34)35)19-33(30)40(36,37)26-9-5-8-22(16-26)27-13-11-25(18-29(27)32)39-20-21-6-3-2-4-7-21/h2-9,11-14,16-18,23H,10,15,19-20H2,1H3,(H,34,35)
• InChIKey: GQPSNWVWGMCBRI-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (CID 70667721) is 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is COc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1cccc(-c2ccc(OCc3ccccc3)cc2F)c1.

What is the InChIKey of 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?

The InChIKey is GQPSNWVWGMCBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO6S/c1-38-24-12-14-30-28(17-24)23(10-15-31(34)35)19-33(30)40(36,37)26-9-5-8-22(16-26)27-13-11-25(18-29(27)32)39-20-21-6-3-2-4-7-21/h2-9,11-14,16-18,23H,10,15,19-20H2,1H3,(H,34,35).

What are the key properties of 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?

3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 561.63 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 70667721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).