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

C34H31F3N2O6S — CID 69213088

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

methyl 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]propanoate (PubChem CID 69213088) has the molecular formula C34H31F3N2O6S and a molecular weight of 652.69 g/mol. Its IUPAC name is methyl 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 69213088
• Molecular Formula: C34H31F3N2O6S
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.19
• IUPAC Name: methyl 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(C)c1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C34H31F3N2O6S/c1-22(33(41)44-2)23-10-14-28(15-11-23)45-19-18-38-32(40)31-21-26-6-3-4-9-30(26)39(31)46(42,43)29-16-12-24(13-17-29)25-7-5-8-27(20-25)34(35,36)37/h3-17,20,22,31H,18-19,21H2,1-2H3,(H,38,40)/t22?,31-/m0/s1
• InChIKey: HJIXYWZZADMDOO-NMBPHSMGSA-N
• XLogP: 5.96
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	5.96
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 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]propanoate (CID 69213088) is methyl 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]propanoate.

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

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

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

The InChIKey is HJIXYWZZADMDOO-NMBPHSMGSA-N. The full InChI is InChI=1S/C34H31F3N2O6S/c1-22(33(41)44-2)23-10-14-28(15-11-23)45-19-18-38-32(40)31-21-26-6-3-4-9-30(26)39(31)46(42,43)29-16-12-24(13-17-29)25-7-5-8-27(20-25)34(35,36)37/h3-17,20,22,31H,18-19,21H2,1-2H3,(H,38,40)/t22?,31-/m0/s1.

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

methyl 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]propanoate has a molecular weight of 652.69 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69213088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).