(E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile

C105H79F3N12O6S2 — CID 157361009

About (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile

(E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile (PubChem CID 157361009) has the molecular formula C105H79F3N12O6S2 and a molecular weight of 1725.99 g/mol. Its IUPAC name is (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile
• PubChem CID: 157361009
• Molecular Formula: C105H79F3N12O6S2
• Molecular Weight: 1725.99 g/mol
• Exact Mass: 1724.56
• IUPAC Name: (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile
• SMILES: C/C(C#N)=C/c1ccncc1.C/C(C#N)=C\c1cn(-c2ccccc2)c2ccccc12.C=c1[nH]c(=O)/c(=C/c2cn(-c3ccccc3)c3ccccc23)s1.C=c1[nH]c(=O)/c(=C/c2cn(-c3ccccc3)c3ccccc23)s1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)cc(C(F)(F)F)c1.N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)O
• InChI: InChI=1S/C21H15F3N2O2.C19H14N2O2.2C19H14N2OS.C18H14N2.C9H8N2/c1-13-6-14(8-17(7-13)21(22,23)24)11-26-12-16(9-15(10-25)20(27)28)18-4-2-3-5-19(18)26;20-11-15(19(22)23)10-16-13-21(12-14-6-2-1-3-7-14)18-9-5-4-8-17(16)18;2*1-13-20-19(22)18(23-13)11-14-12-21(15-7-3-2-4-8-15)17-10-6-5-9-16(14)17;1-14(12-19)11-15-13-20(16-7-3-2-4-8-16)18-10-6-5-9-17(15)18;1-8(7-10)6-9-2-4-11-5-3-9/h2-9,12H,11H2,1H3,(H,27,28);1-10,13H,12H2,(H,22,23);2*2-12H,1H2,(H,20,22);2-11,13H,1H3;2-6H,1H3/b15-9+;15-10+;2*18-11-;14-11+;8-6-
• InChIKey: BIQGFDYOWYOJHF-LNXXVTBUSA-N
• XLogP: 20.49
• TPSA: 273.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1725.99
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile?

The IUPAC name of (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile (CID 157361009) is (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile.

What is the SMILES notation for (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile?

The canonical SMILES for (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile is C/C(C#N)=C/c1ccncc1.C/C(C#N)=C\c1cn(-c2ccccc2)c2ccccc12.C=c1[nH]c(=O)/c(=C/c2cn(-c3ccccc3)c3ccccc23)s1.C=c1[nH]c(=O)/c(=C/c2cn(-c3ccccc3)c3ccccc23)s1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)cc(C(F)(F)F)c1.N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)O.

What is the InChIKey of (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile?

The InChIKey is BIQGFDYOWYOJHF-LNXXVTBUSA-N. The full InChI is InChI=1S/C21H15F3N2O2.C19H14N2O2.2C19H14N2OS.C18H14N2.C9H8N2/c1-13-6-14(8-17(7-13)21(22,23)24)11-26-12-16(9-15(10-25)20(27)28)18-4-2-3-5-19(18)26;20-11-15(19(22)23)10-16-13-21(12-14-6-2-1-3-7-14)18-9-5-4-8-17(16)18;2*1-13-20-19(22)18(23-13)11-14-12-21(15-7-3-2-4-8-15)17-10-6-5-9-16(14)17;1-14(12-19)11-15-13-20(16-7-3-2-4-8-16)18-10-6-5-9-17(15)18;1-8(7-10)6-9-2-4-11-5-3-9/h2-9,12H,11H2,1H3,(H,27,28);1-10,13H,12H2,(H,22,23);2*2-12H,1H2,(H,20,22);2-11,13H,1H3;2-6H,1H3/b15-9+;15-10+;2*18-11-;14-11+;8-6-.

What are the key properties of (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile?

(E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile has a molecular weight of 1725.99 g/mol, XLogP of 20.49, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;bis((5Z)-2-methylidene-5-[(1-phenylindol-3-yl)methylidene]-1,3-thiazolidin-4-one);(E)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile;(Z)-2-methyl-3-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 157361009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).