3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid

C41H35F5N5O4S+ — CID 58321839

About 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid

3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid (PubChem CID 58321839) has the molecular formula C41H35F5N5O4S+ and a molecular weight of 788.82 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid
• PubChem CID: 58321839
• Molecular Formula: C41H35F5N5O4S+
• Molecular Weight: 788.82 g/mol
• Exact Mass: 788.23
• IUPAC Name: 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid
• SMILES: Cc1ccc2c(c1)C(C)(Cc1cscn1)/C(=C\C=C(C#N)\C=C\C1=[N+](CCOC=O)c3ncccc3C1(C)Cc1c(F)c(F)c(F)c(F)c1F)N2CCC(=O)O
• InChI: InChI=1S/C41H34F5N5O4S/c1-24-6-9-30-29(17-24)40(2,18-26-21-56-22-49-26)31(50(30)14-12-33(53)54)10-7-25(20-47)8-11-32-41(3,19-27-34(42)36(44)38(46)37(45)35(27)43)28-5-4-13-48-39(28)51(32)15-16-55-23-52/h4-11,13,17,21-23H,12,14-16,18-19H2,1-3H3/p+1
• InChIKey: CONJNPMICGPIAO-UHFFFAOYSA-O
• XLogP: 7.70
• TPSA: 119.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.82
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid?

The IUPAC name of 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid (CID 58321839) is 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid.

What is the SMILES notation for 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid?

The canonical SMILES for 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid is Cc1ccc2c(c1)C(C)(Cc1cscn1)/C(=C\C=C(C#N)\C=C\C1=[N+](CCOC=O)c3ncccc3C1(C)Cc1c(F)c(F)c(F)c(F)c1F)N2CCC(=O)O.

What is the InChIKey of 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid?

The InChIKey is CONJNPMICGPIAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H34F5N5O4S/c1-24-6-9-30-29(17-24)40(2,18-26-21-56-22-49-26)31(50(30)14-12-33(53)54)10-7-25(20-47)8-11-32-41(3,19-27-34(42)36(44)38(46)37(45)35(27)43)28-5-4-13-48-39(28)51(32)15-16-55-23-52/h4-11,13,17,21-23H,12,14-16,18-19H2,1-3H3/p+1.

What are the key properties of 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid?

3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid has a molecular weight of 788.82 g/mol, XLogP of 7.70, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid is sourced from PubChem (CID 58321839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).