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

C34H31F3N2O5S — CID 69211988

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

tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate (PubChem CID 69211988) has the molecular formula C34H31F3N2O5S and a molecular weight of 636.69 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
• PubChem CID: 69211988
• Molecular Formula: C34H31F3N2O5S
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.19
• IUPAC Name: tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccccc1CNC(=O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C34H31F3N2O5S/c1-33(2,3)44-32(41)28-13-6-4-10-25(28)21-38-31(40)30-20-24-9-5-7-14-29(24)39(30)45(42,43)27-17-15-22(16-18-27)23-11-8-12-26(19-23)34(35,36)37/h4-19,30H,20-21H2,1-3H3,(H,38,40)/t30-/m0/s1
• InChIKey: CEODARLNRXSRGW-PMERELPUSA-N
• XLogP: 6.76
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate (CID 69211988) is tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate.

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

The canonical SMILES for tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate is CC(C)(C)OC(=O)c1ccccc1CNC(=O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is CEODARLNRXSRGW-PMERELPUSA-N. The full InChI is InChI=1S/C34H31F3N2O5S/c1-33(2,3)44-32(41)28-13-6-4-10-25(28)21-38-31(40)30-20-24-9-5-7-14-29(24)39(30)45(42,43)27-17-15-22(16-18-27)23-11-8-12-26(19-23)34(35,36)37/h4-19,30H,20-21H2,1-3H3,(H,38,40)/t30-/m0/s1.

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

tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate has a molecular weight of 636.69 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 69211988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).