About methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate
methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate (PubChem CID 156685545) has the molecular formula C37H21F4N3O4S
and a molecular weight of 679.65 g/mol. Its IUPAC name is methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate.
Molecular Properties
| Compound Name | methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate |
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| PubChem CID | 156685545 |
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| Molecular Formula | C37H21F4N3O4S |
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| Molecular Weight | 679.65 g/mol |
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| Exact Mass | 679.12 |
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| IUPAC Name | methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate |
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| SMILES | [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(=O)OC)cc3F)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12 |
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| InChI | InChI=1S/C37H21F4N3O4S/c1-43-31-8-4-7-25(20-42)33(31)34-29-19-26(38)12-16-32(29)44(49(46,47)27-13-9-21(10-14-27)36(40)41)35(34)23-6-3-5-22(17-23)28-15-11-24(18-30(28)39)37(45)48-2/h3-19,36H,2H3 |
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| InChIKey | AMRWAKDCSTXZBQ-UHFFFAOYSA-N |
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| XLogP | 9.30 |
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| TPSA | 93.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 679.65 |
| LogP ≤ 5 | 9.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate (CID 156685545) is methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate is [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(=O)OC)cc3F)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate?
The InChIKey is AMRWAKDCSTXZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21F4N3O4S/c1-43-31-8-4-7-25(20-42)33(31)34-29-19-26(38)12-16-32(29)44(49(46,47)27-13-9-21(10-14-27)36(40)41)35(34)23-6-3-5-22(17-23)28-15-11-24(18-30(28)39)37(45)48-2/h3-19,36H,2H3.
What are the key properties of methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate?
methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate has a molecular weight of 679.65 g/mol, XLogP of 9.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate is sourced from PubChem (CID 156685545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).