4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid

C31H25F3N2O5S — CID 69208740

About 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid

4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 69208740) has the molecular formula C31H25F3N2O5S and a molecular weight of 594.61 g/mol. Its IUPAC name is 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 69208740
• Molecular Formula: C31H25F3N2O5S
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.14
• IUPAC Name: 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid
• SMILES: Cc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C31H25F3N2O5S/c1-19-6-13-24(31(32,33)34)17-26(19)21-11-14-25(15-12-21)42(40,41)36-27-5-3-2-4-23(27)16-28(36)29(37)35-18-20-7-9-22(10-8-20)30(38)39/h2-15,17,28H,16,18H2,1H3,(H,35,37)(H,38,39)/t28-/m0/s1
• InChIKey: DZJWDJQMVPKNKJ-NDEPHWFRSA-N
• XLogP: 5.82
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid (CID 69208740) is 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid is Cc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid?

The InChIKey is DZJWDJQMVPKNKJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H25F3N2O5S/c1-19-6-13-24(31(32,33)34)17-26(19)21-11-14-25(15-12-21)42(40,41)36-27-5-3-2-4-23(27)16-28(36)29(37)35-18-20-7-9-22(10-8-20)30(38)39/h2-15,17,28H,16,18H2,1H3,(H,35,37)(H,38,39)/t28-/m0/s1.

What are the key properties of 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid?

4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 594.61 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 69208740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).