4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid

C31H25F3N2O5S — CID 69213495

About 4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid

4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 69213495) has the molecular formula C31H25F3N2O5S and a molecular weight of 594.61 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 69213495
• Molecular Formula: C31H25F3N2O5S
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.14
• IUPAC Name: 4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C31H25F3N2O5S/c32-31(33,34)25-6-3-5-23(18-25)21-12-14-26(15-13-21)42(40,41)36-27-7-2-1-4-24(27)19-28(36)29(37)35-17-16-20-8-10-22(11-9-20)30(38)39/h1-15,18,28H,16-17,19H2,(H,35,37)(H,38,39)/t28-/m0/s1
• InChIKey: IBNRNIRTAQNSNV-NDEPHWFRSA-N
• XLogP: 5.55
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid (CID 69213495) is 4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1.

What is the InChIKey of 4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is IBNRNIRTAQNSNV-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H25F3N2O5S/c32-31(33,34)25-6-3-5-23(18-25)21-12-14-26(15-13-21)42(40,41)36-27-7-2-1-4-24(27)19-28(36)29(37)35-17-16-20-8-10-22(11-9-20)30(38)39/h1-15,18,28H,16-17,19H2,(H,35,37)(H,38,39)/t28-/m0/s1.

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

4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 594.61 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 69213495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).