3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

C23H18Cl2FNO4S — CID 70667676

About 3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 70667676) has the molecular formula C23H18Cl2FNO4S and a molecular weight of 494.37 g/mol. Its IUPAC name is 3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
• PubChem CID: 70667676
• Molecular Formula: C23H18Cl2FNO4S
• Molecular Weight: 494.37 g/mol
• Exact Mass: 493.03
• IUPAC Name: 3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
• SMILES: O=C(O)CCC1CN(S(=O)(=O)c2cccc(-c3ccc(F)c(Cl)c3)c2)c2ccc(Cl)cc21
• InChI: InChI=1S/C23H18Cl2FNO4S/c24-17-6-8-22-19(12-17)16(5-9-23(28)29)13-27(22)32(30,31)18-3-1-2-14(10-18)15-4-7-21(26)20(25)11-15/h1-4,6-8,10-12,16H,5,9,13H2,(H,28,29)
• InChIKey: LYWVSOLUPZVQPA-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.37
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (CID 70667676) is 3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is O=C(O)CCC1CN(S(=O)(=O)c2cccc(-c3ccc(F)c(Cl)c3)c2)c2ccc(Cl)cc21.

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

The InChIKey is LYWVSOLUPZVQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FNO4S/c24-17-6-8-22-19(12-17)16(5-9-23(28)29)13-27(22)32(30,31)18-3-1-2-14(10-18)15-4-7-21(26)20(25)11-15/h1-4,6-8,10-12,16H,5,9,13H2,(H,28,29).

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

3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 494.37 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 70667676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).