propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate

C35H33F3N2O6S — CID 69213208

About propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate

propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate (PubChem CID 69213208) has the molecular formula C35H33F3N2O6S and a molecular weight of 666.72 g/mol. Its IUPAC name is propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate
• PubChem CID: 69213208
• Molecular Formula: C35H33F3N2O6S
• Molecular Weight: 666.72 g/mol
• Exact Mass: 666.20
• IUPAC Name: propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate
• SMILES: CC(C)OC(=O)Cc1ccccc1OCCNC(=O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C35H33F3N2O6S/c1-23(2)46-33(41)22-27-9-4-6-13-32(27)45-19-18-39-34(42)31-21-26-8-3-5-12-30(26)40(31)47(43,44)29-16-14-24(15-17-29)25-10-7-11-28(20-25)35(36,37)38/h3-17,20,23,31H,18-19,21-22H2,1-2H3,(H,39,42)/t31-/m0/s1
• InChIKey: ZEPYDMKYBBYGJQ-HKBQPEDESA-N
• XLogP: 6.18
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.72
LogP ≤ 5	6.18
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 propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate?

The IUPAC name of propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate (CID 69213208) is propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate.

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

The canonical SMILES for propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate is CC(C)OC(=O)Cc1ccccc1OCCNC(=O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is ZEPYDMKYBBYGJQ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H33F3N2O6S/c1-23(2)46-33(41)22-27-9-4-6-13-32(27)45-19-18-39-34(42)31-21-26-8-3-5-12-30(26)40(31)47(43,44)29-16-14-24(15-17-29)25-10-7-11-28(20-25)35(36,37)38/h3-17,20,23,31H,18-19,21-22H2,1-2H3,(H,39,42)/t31-/m0/s1.

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

propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate has a molecular weight of 666.72 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate is sourced from PubChem (CID 69213208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).