methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate

C37H21F4N3O4S — CID 156685545

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
• PubChem CID: 156685545
• Molecular Formula: C37H21F4N3O4S
• Molecular Weight: 679.65 g/mol
• Exact Mass: 679.12
• IUPAC Name: methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate
• 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
• 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
• InChIKey: AMRWAKDCSTXZBQ-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 93.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).