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

C32H26F4N2O6S — CID 69213998

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

methyl 4-[2-[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-2-(trifluoromethyl)benzoate (PubChem CID 69213998) has the molecular formula C32H26F4N2O6S and a molecular weight of 642.63 g/mol. Its IUPAC name is methyl 4-[2-[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-2-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-2-(trifluoromethyl)benzoate
• PubChem CID: 69213998
• Molecular Formula: C32H26F4N2O6S
• Molecular Weight: 642.63 g/mol
• Exact Mass: 642.14
• IUPAC Name: methyl 4-[2-[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-2-(trifluoromethyl)benzoate
• SMILES: COC(=O)c1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C32H26F4N2O6S/c1-43-31(40)26-15-12-24(19-27(26)32(34,35)36)44-17-16-37-30(39)29-18-22-4-2-3-5-28(22)38(29)45(41,42)25-13-8-21(9-14-25)20-6-10-23(33)11-7-20/h2-15,19,29H,16-18H2,1H3,(H,37,39)/t29-/m0/s1
• InChIKey: FSZOZIMMFDCQEL-LJAQVGFWSA-N
• XLogP: 5.61
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-2-(trifluoromethyl)benzoate (CID 69213998) is methyl 4-[2-[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-2-(trifluoromethyl)benzoate.

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

The canonical SMILES for methyl 4-[2-[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1C(F)(F)F.

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

The InChIKey is FSZOZIMMFDCQEL-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H26F4N2O6S/c1-43-31(40)26-15-12-24(19-27(26)32(34,35)36)44-17-16-37-30(39)29-18-22-4-2-3-5-28(22)38(29)45(41,42)25-13-8-21(9-14-25)20-6-10-23(33)11-7-20/h2-15,19,29H,16-18H2,1H3,(H,37,39)/t29-/m0/s1.

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

methyl 4-[2-[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-2-(trifluoromethyl)benzoate has a molecular weight of 642.63 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 69213998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).