ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one

C54H53F8IN4O10 — CID 165079711

About ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one

ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one (PubChem CID 165079711) has the molecular formula C54H53F8IN4O10 and a molecular weight of 1196.92 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one.

Molecular Properties

• Compound Name: ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one
• PubChem CID: 165079711
• Molecular Formula: C54H53F8IN4O10
• Molecular Weight: 1196.92 g/mol
• Exact Mass: 1196.27
• IUPAC Name: ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one
• SMILES: C.CCOC(=O)[C@H](Cc1c(C(F)(F)C(F)(F)Oc2ccccc2)[nH]c2ccccc12)NC(C)=O.CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O.O=C1OI(C(F)(F)C(F)(F)Oc2ccccc2)c2ccccc21
• InChI: InChI=1S/C23H22F4N2O4.C15H9F4IO3.C15H18N2O3.CH4/c1-3-32-21(31)19(28-14(2)30)13-17-16-11-7-8-12-18(16)29-20(17)22(24,25)23(26,27)33-15-9-5-4-6-10-15;16-14(17,15(18,19)22-10-6-2-1-3-7-10)20-12-9-5-4-8-11(12)13(21)23-20;1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13;/h4-12,19,29H,3,13H2,1-2H3,(H,28,30);1-9H;4-7,9,14,16H,3,8H2,1-2H3,(H,17,18);1H4/t19-;;14-;/m0.0./s1
• InChIKey: UXLXZQZNPHFDNC-JVJOQNOHSA-N
• XLogP: 11.67
• TPSA: 187.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.92
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one?

The IUPAC name of ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one (CID 165079711) is ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one.

What is the SMILES notation for ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one?

The canonical SMILES for ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one is C.CCOC(=O)[C@H](Cc1c(C(F)(F)C(F)(F)Oc2ccccc2)[nH]c2ccccc12)NC(C)=O.CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O.O=C1OI(C(F)(F)C(F)(F)Oc2ccccc2)c2ccccc21.

What is the InChIKey of ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one?

The InChIKey is UXLXZQZNPHFDNC-JVJOQNOHSA-N. The full InChI is InChI=1S/C23H22F4N2O4.C15H9F4IO3.C15H18N2O3.CH4/c1-3-32-21(31)19(28-14(2)30)13-17-16-11-7-8-12-18(16)29-20(17)22(24,25)23(26,27)33-15-9-5-4-6-10-15;16-14(17,15(18,19)22-10-6-2-1-3-7-10)20-12-9-5-4-8-11(12)13(21)23-20;1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13;/h4-12,19,29H,3,13H2,1-2H3,(H,28,30);1-9H;4-7,9,14,16H,3,8H2,1-2H3,(H,17,18);1H4/t19-;;14-;/m0.0./s1.

What are the key properties of ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one?

ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one has a molecular weight of 1196.92 g/mol, XLogP of 11.67, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-acetamido-3-[2-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1H-indol-3-yl]propanoate;methane;1-(1,1,2,2-tetrafluoro-2-phenoxyethyl)-1λ3,2-benziodoxol-3-one is sourced from PubChem (CID 165079711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).