[(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate

C72H58F3N11O10S — CID 157177228

About [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate

[(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate (PubChem CID 157177228) has the molecular formula C72H58F3N11O10S and a molecular weight of 1326.38 g/mol. Its IUPAC name is [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate
• PubChem CID: 157177228
• Molecular Formula: C72H58F3N11O10S
• Molecular Weight: 1326.38 g/mol
• Exact Mass: 1325.40
• IUPAC Name: [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate
• SMILES: COC(=O)c1cccnc1.COc1ccc2[nH]cc(/C(C#N)=C(\C)c3cccnc3)c2c1.COc1ccc2[nH]cc(/C(C#N)=C(\O)c3cccnc3)c2c1.COc1ccc2c(c1)C(/C(C#N)=C(\OS(=O)(=O)C(F)(F)F)c1cccnc1)=CC2.N#CCc1c[nH]c2ccc(CO)cc12
• InChI: InChI=1S/C19H13F3N2O4S.C18H15N3O.C17H13N3O2.C11H10N2O.C7H7NO2/c1-27-14-6-4-12-5-7-15(16(12)9-14)17(10-23)18(13-3-2-8-24-11-13)28-29(25,26)19(20,21)22;1-12(13-4-3-7-20-10-13)16(9-19)17-11-21-18-6-5-14(22-2)8-15(17)18;1-22-12-4-5-16-13(7-12)15(10-20-16)14(8-18)17(21)11-3-2-6-19-9-11;12-4-3-9-6-13-11-2-1-8(7-14)5-10(9)11;1-10-7(9)6-3-2-4-8-5-6/h2-4,6-9,11H,5H2,1H3;3-8,10-11,21H,1-2H3;2-7,9-10,20-21H,1H3;1-2,5-6,13-14H,3,7H2;2-5H,1H3/b18-17-;16-12+;17-14-
• InChIKey: AODQAYDQZMVRAL-JFCDDBCKSA-N
• XLogP: 13.97
• TPSA: 331.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.38
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate?

The IUPAC name of [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate (CID 157177228) is [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate.

What is the SMILES notation for [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate?

The canonical SMILES for [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate is COC(=O)c1cccnc1.COc1ccc2[nH]cc(/C(C#N)=C(\C)c3cccnc3)c2c1.COc1ccc2[nH]cc(/C(C#N)=C(\O)c3cccnc3)c2c1.COc1ccc2c(c1)C(/C(C#N)=C(\OS(=O)(=O)C(F)(F)F)c1cccnc1)=CC2.N#CCc1c[nH]c2ccc(CO)cc12.

What is the InChIKey of [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate?

The InChIKey is AODQAYDQZMVRAL-JFCDDBCKSA-N. The full InChI is InChI=1S/C19H13F3N2O4S.C18H15N3O.C17H13N3O2.C11H10N2O.C7H7NO2/c1-27-14-6-4-12-5-7-15(16(12)9-14)17(10-23)18(13-3-2-8-24-11-13)28-29(25,26)19(20,21)22;1-12(13-4-3-7-20-10-13)16(9-19)17-11-21-18-6-5-14(22-2)8-15(17)18;1-22-12-4-5-16-13(7-12)15(10-20-16)14(8-18)17(21)11-3-2-6-19-9-11;12-4-3-9-6-13-11-2-1-8(7-14)5-10(9)11;1-10-7(9)6-3-2-4-8-5-6/h2-4,6-9,11H,5H2,1H3;3-8,10-11,21H,1-2H3;2-7,9-10,20-21H,1H3;1-2,5-6,13-14H,3,7H2;2-5H,1H3/b18-17-;16-12+;17-14-;;.

What are the key properties of [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate?

[(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate has a molecular weight of 1326.38 g/mol, XLogP of 13.97, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-cyano-2-(6-methoxy-3H-inden-1-yl)-1-pyridin-3-ylethenyl] trifluoromethanesulfonate;(E)-3-hydroxy-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate is sourced from PubChem (CID 157177228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).