ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile

C122H95F7N12O2 — CID 161275031

IUPACethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C/c1ccc(F)cc1.C/C(C#N)=C/c1cccc(F)c1.C/C(C#N)=C/c1ccccc1F.C/C(C#N)=C/c1cn(-c2ccccc2)c2c(F)cccc12.C/C(C#N)=C/c1cn(-c2ccccc2)c2cc(F)ccc12.C/C(C#N)=C/c1cn(-c2ccccc2)c2ccc(F)cc12.C/C(C#N)=C/c1cn(-c2ccccc2)c2cccc(F)c12.CCOC(=O)/C(C)=C/c1cn(-c2ccccc2)c2ccccc12
InChIInChI=1S/C20H19NO2.4C18H13FN2.3C10H8FN/c1-3-23-20(22)15(2)13-16-14-21(17-9-5-4-6-10-17)19-12-8-7-11-18(16)19;1-13(11-20)10-14-12-21(15-6-3-2-4-7-15)17-9-5-8-16(19)18(14)17;1-13(11-20)10-14-12-21(15-6-3-2-4-7-15)18-16(14)8-5-9-17(18)19;1-13(11-20)9-14-12-21(16-5-3-2-4-6-16)18-8-7-15(19)10-17(14)18;1-13(11-20)9-14-12-21(16-5-3-2-4-6-16)18-10-15(19)7-8-17(14)18;1-8(7-12)6-9-2-4-10(11)5-3-9;1-8(7-12)5-9-3-2-4-10(11)6-9;1-8(7-12)6-9-4-2-3-5-10(9)11/h4-14H,3H2,1-2H3;4*2-10,12H,1H3;3*2-6H,1H3/b15-13+;2*13-10-;2*13-9-;8-6-;8-5-;8-6-
InChIKeyVEIBLXQWABSIIW-JLKPQFQQSA-N
MW1894.17 g/mol
LogP31.64
Rot. Bonds15

About ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile

ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile (PubChem CID 161275031) has the molecular formula C122H95F7N12O2 and a molecular weight of 1894.17 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile
PubChem CID161275031
Molecular FormulaC122H95F7N12O2
Molecular Weight1894.17 g/mol
Exact Mass1892.76
IUPAC Nameethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C/c1ccc(F)cc1.C/C(C#N)=C/c1cccc(F)c1.C/C(C#N)=C/c1ccccc1F.C/C(C#N)=C/c1cn(-c2ccccc2)c2c(F)cccc12.C/C(C#N)=C/c1cn(-c2ccccc2)c2cc(F)ccc12.C/C(C#N)=C/c1cn(-c2ccccc2)c2ccc(F)cc12.C/C(C#N)=C/c1cn(-c2ccccc2)c2cccc(F)c12.CCOC(=O)/C(C)=C/c1cn(-c2ccccc2)c2ccccc12
InChIInChI=1S/C20H19NO2.4C18H13FN2.3C10H8FN/c1-3-23-20(22)15(2)13-16-14-21(17-9-5-4-6-10-17)19-12-8-7-11-18(16)19;1-13(11-20)10-14-12-21(15-6-3-2-4-7-15)17-9-5-8-16(19)18(14)17;1-13(11-20)10-14-12-21(15-6-3-2-4-7-15)18-16(14)8-5-9-17(18)19;1-13(11-20)9-14-12-21(16-5-3-2-4-6-16)18-8-7-15(19)10-17(14)18;1-13(11-20)9-14-12-21(16-5-3-2-4-6-16)18-10-15(19)7-8-17(14)18;1-8(7-12)6-9-2-4-10(11)5-3-9;1-8(7-12)5-9-3-2-4-10(11)6-9;1-8(7-12)6-9-4-2-3-5-10(9)11/h4-14H,3H2,1-2H3;4*2-10,12H,1H3;3*2-6H,1H3/b15-13+;2*13-10-;2*13-9-;8-6-;8-5-;8-6-
InChIKeyVEIBLXQWABSIIW-JLKPQFQQSA-N
XLogP31.64
TPSA217.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001894.17
LogP ≤ 531.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile?
The IUPAC name of ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile (CID 161275031) is ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile is C/C(C#N)=C/c1ccc(F)cc1.C/C(C#N)=C/c1cccc(F)c1.C/C(C#N)=C/c1ccccc1F.C/C(C#N)=C/c1cn(-c2ccccc2)c2c(F)cccc12.C/C(C#N)=C/c1cn(-c2ccccc2)c2cc(F)ccc12.C/C(C#N)=C/c1cn(-c2ccccc2)c2ccc(F)cc12.C/C(C#N)=C/c1cn(-c2ccccc2)c2cccc(F)c12.CCOC(=O)/C(C)=C/c1cn(-c2ccccc2)c2ccccc12.
What is the InChIKey of ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile?
The InChIKey is VEIBLXQWABSIIW-JLKPQFQQSA-N. The full InChI is InChI=1S/C20H19NO2.4C18H13FN2.3C10H8FN/c1-3-23-20(22)15(2)13-16-14-21(17-9-5-4-6-10-17)19-12-8-7-11-18(16)19;1-13(11-20)10-14-12-21(15-6-3-2-4-7-15)17-9-5-8-16(19)18(14)17;1-13(11-20)10-14-12-21(15-6-3-2-4-7-15)18-16(14)8-5-9-17(18)19;1-13(11-20)9-14-12-21(16-5-3-2-4-6-16)18-8-7-15(19)10-17(14)18;1-13(11-20)9-14-12-21(16-5-3-2-4-6-16)18-10-15(19)7-8-17(14)18;1-8(7-12)6-9-2-4-10(11)5-3-9;1-8(7-12)5-9-3-2-4-10(11)6-9;1-8(7-12)6-9-4-2-3-5-10(9)11/h4-14H,3H2,1-2H3;4*2-10,12H,1H3;3*2-6H,1H3/b15-13+;2*13-10-;2*13-9-;8-6-;8-5-;8-6-.
What are the key properties of ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile?
ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile has a molecular weight of 1894.17 g/mol, XLogP of 31.64, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enoate;(Z)-3-(4-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(5-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(6-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(7-fluoro-1-phenylindol-3-yl)-2-methylprop-2-enenitrile;(Z)-3-(2-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(3-fluorophenyl)-2-methylprop-2-enenitrile;(Z)-3-(4-fluorophenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 161275031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).