(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

C40H50N5O9S+ — CID 118026447

About (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 118026447) has the molecular formula C40H50N5O9S+ and a molecular weight of 776.93 g/mol. Its IUPAC name is (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 118026447
• Molecular Formula: C40H50N5O9S+
• Molecular Weight: 776.93 g/mol
• Exact Mass: 776.33
• IUPAC Name: (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCC[n+]1cc(C(=O)N(C)OC)cc2c1N=C(/C=C/C=C/C=C1/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C1(C)C)C2(C)C
• InChI: InChI=1S/C40H49N5O9S/c1-8-22-43-26-27(38(49)42(6)53-7)24-30-37(43)41-32(39(30,2)3)15-11-9-12-16-33-40(4,5)29-25-28(55(50,51)52)18-19-31(29)44(33)23-14-10-13-17-36(48)54-45-34(46)20-21-35(45)47/h9,11-12,15-16,18-19,24-26H,8,10,13-14,17,20-23H2,1-7H3/p+1
• InChIKey: KPTSJIIKULHRQM-UHFFFAOYSA-O
• XLogP: 5.59
• TPSA: 167.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.93
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 118026447) is (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is CCC[n+]1cc(C(=O)N(C)OC)cc2c1N=C(/C=C/C=C/C=C1/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C1(C)C)C2(C)C.

What is the InChIKey of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is KPTSJIIKULHRQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H49N5O9S/c1-8-22-43-26-27(38(49)42(6)53-7)24-30-37(43)41-32(39(30,2)3)15-11-9-12-16-33-40(4,5)29-25-28(55(50,51)52)18-19-31(29)44(33)23-14-10-13-17-36(48)54-45-34(46)20-21-35(45)47/h9,11-12,15-16,18-19,24-26H,8,10,13-14,17,20-23H2,1-7H3/p+1.

What are the key properties of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 776.93 g/mol, XLogP of 5.59, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 118026447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).