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

C32H26ClF3N2O5S — CID 69212841

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

methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate (PubChem CID 69212841) has the molecular formula C32H26ClF3N2O5S and a molecular weight of 643.08 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate
• PubChem CID: 69212841
• Molecular Formula: C32H26ClF3N2O5S
• Molecular Weight: 643.08 g/mol
• Exact Mass: 642.12
• IUPAC Name: methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(CNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)c(Cl)c1
• InChI: InChI=1S/C32H26ClF3N2O5S/c1-43-30(39)16-20-9-10-24(27(33)15-20)19-37-31(40)29-18-23-5-2-3-8-28(23)38(29)44(41,42)26-13-11-21(12-14-26)22-6-4-7-25(17-22)32(34,35)36/h2-15,17,29H,16,18-19H2,1H3,(H,37,40)/t29-/m0/s1
• InChIKey: GABBYZFLACTYKH-LJAQVGFWSA-N
• XLogP: 6.18
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.08
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate (CID 69212841) is methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)c(Cl)c1.

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

The InChIKey is GABBYZFLACTYKH-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H26ClF3N2O5S/c1-43-30(39)16-20-9-10-24(27(33)15-20)19-37-31(40)29-18-23-5-2-3-8-28(23)38(29)44(41,42)26-13-11-21(12-14-26)22-6-4-7-25(17-22)32(34,35)36/h2-15,17,29H,16,18-19H2,1H3,(H,37,40)/t29-/m0/s1.

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

methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate has a molecular weight of 643.08 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 69212841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).