tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate

C77H66F3N11O12S — CID 158074861

IUPACtert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC#N)c2cc(CO)ccc21.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
InChIInChI=1S/C19H13F3N2O4S.C18H15N3O.C17H13N3O2.C16H18N2O3.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;1-16(2,3)21-15(20)18-9-12(6-7-17)13-8-11(10-19)4-5-14(13)18;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;4-5,8-9,19H,6,10H2,1-3H3;2-5H,1H3/b18-17-;16-12+;17-14-;;
InChIKeyFMGBNCKQDNSASA-JFCDDBCKSA-N
MW1426.50 g/mol
LogP15.23
Rot. Bonds14

About tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate

tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate (PubChem CID 158074861) has the molecular formula C77H66F3N11O12S and a molecular weight of 1426.50 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate
PubChem CID158074861
Molecular FormulaC77H66F3N11O12S
Molecular Weight1426.50 g/mol
Exact Mass1425.46
IUPAC Nametert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC#N)c2cc(CO)ccc21.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
InChIInChI=1S/C19H13F3N2O4S.C18H15N3O.C17H13N3O2.C16H18N2O3.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;1-16(2,3)21-15(20)18-9-12(6-7-17)13-8-11(10-19)4-5-14(13)18;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;4-5,8-9,19H,6,10H2,1-3H3;2-5H,1H3/b18-17-;16-12+;17-14-;;
InChIKeyFMGBNCKQDNSASA-JFCDDBCKSA-N
XLogP15.23
TPSA347.35 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.50
LogP ≤ 515.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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'}

Analyze tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate (CID 158074861) is tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate is CC(C)(C)OC(=O)n1cc(CC#N)c2cc(CO)ccc21.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.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate?
The InChIKey is FMGBNCKQDNSASA-JFCDDBCKSA-N. The full InChI is InChI=1S/C19H13F3N2O4S.C18H15N3O.C17H13N3O2.C16H18N2O3.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;1-16(2,3)21-15(20)18-9-12(6-7-17)13-8-11(10-19)4-5-14(13)18;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;4-5,8-9,19H,6,10H2,1-3H3;2-5H,1H3/b18-17-;16-12+;17-14-;;.
What are the key properties of tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate?
tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate has a molecular weight of 1426.50 g/mol, XLogP of 15.23, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-5-(hydroxymethyl)indole-1-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;(Z)-2-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylbut-2-enenitrile;methyl pyridine-3-carboxylate is sourced from PubChem (CID 158074861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).