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

C31H25F3N2O5S — CID 69208733

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

methyl 4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate (PubChem CID 69208733) has the molecular formula C31H25F3N2O5S and a molecular weight of 594.61 g/mol. Its IUPAC name is methyl 4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
• PubChem CID: 69208733
• Molecular Formula: C31H25F3N2O5S
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.14
• IUPAC Name: methyl 4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C31H25F3N2O5S/c1-41-30(38)22-11-9-20(10-12-22)19-35-29(37)28-18-24-5-2-3-8-27(24)36(28)42(39,40)26-15-13-21(14-16-26)23-6-4-7-25(17-23)31(32,33)34/h2-17,28H,18-19H2,1H3,(H,35,37)/t28-/m0/s1
• InChIKey: CHAQYPWYJBEJME-NDEPHWFRSA-N
• XLogP: 5.60
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate (CID 69208733) is methyl 4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate.

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

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

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

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

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

methyl 4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate has a molecular weight of 594.61 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 69208733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).