2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid

C32H27F3N2O7S — CID 69208567

About 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid

2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid (PubChem CID 69208567) has the molecular formula C32H27F3N2O7S and a molecular weight of 640.64 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
• PubChem CID: 69208567
• Molecular Formula: C32H27F3N2O7S
• Molecular Weight: 640.64 g/mol
• Exact Mass: 640.15
• IUPAC Name: 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C32H27F3N2O7S/c33-32(34,35)44-26-6-3-5-23(19-26)22-10-14-27(15-11-22)45(41,42)37-28-7-2-1-4-24(28)20-29(37)31(40)36-16-17-43-25-12-8-21(9-13-25)18-30(38)39/h1-15,19,29H,16-18,20H2,(H,36,40)(H,38,39)/t29-/m0/s1
• InChIKey: NNGYFIBCEAMZES-LJAQVGFWSA-N
• XLogP: 5.19
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

The IUPAC name of 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid (CID 69208567) is 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cc1.

What is the InChIKey of 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

The InChIKey is NNGYFIBCEAMZES-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H27F3N2O7S/c33-32(34,35)44-26-6-3-5-23(19-26)22-10-14-27(15-11-22)45(41,42)37-28-7-2-1-4-24(28)20-29(37)31(40)36-16-17-43-25-12-8-21(9-13-25)18-30(38)39/h1-15,19,29H,16-18,20H2,(H,36,40)(H,38,39)/t29-/m0/s1.

What are the key properties of 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid?

2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid has a molecular weight of 640.64 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 69208567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).