About methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate
methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate (PubChem CID 156685541) has the molecular formula C38H22F5N3O5S
and a molecular weight of 727.67 g/mol. Its IUPAC name is methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate.
Molecular Properties
| Compound Name | methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate |
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| PubChem CID | 156685541 |
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| Molecular Formula | C38H22F5N3O5S |
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| Molecular Weight | 727.67 g/mol |
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| Exact Mass | 727.12 |
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| IUPAC Name | methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate |
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| SMILES | [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3c(F)cc(OCC(=O)OC)cc3F)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12 |
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| InChI | InChI=1S/C38H22F5N3O5S/c1-45-31-8-4-7-24(19-44)35(31)36-28-16-25(39)11-14-32(28)46(52(48,49)27-12-9-21(10-13-27)38(42)43)37(36)23-6-3-5-22(15-23)34-29(40)17-26(18-30(34)41)51-20-33(47)50-2/h3-18,38H,20H2,2H3 |
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| InChIKey | KAUONVHPZYXVAX-UHFFFAOYSA-N |
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| XLogP | 9.21 |
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| TPSA | 102.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 727.67 |
| LogP ≤ 5 | 9.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Analyze methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate (CID 156685541) is methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate is [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3c(F)cc(OCC(=O)OC)cc3F)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate?
The InChIKey is KAUONVHPZYXVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22F5N3O5S/c1-45-31-8-4-7-24(19-44)35(31)36-28-16-25(39)11-14-32(28)46(52(48,49)27-12-9-21(10-13-27)38(42)43)37(36)23-6-3-5-22(15-23)34-29(40)17-26(18-30(34)41)51-20-33(47)50-2/h3-18,38H,20H2,2H3.
What are the key properties of methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate?
methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate has a molecular weight of 727.67 g/mol, XLogP of 9.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate is sourced from PubChem (CID 156685541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).