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

C41H53N5O12S2 — CID 144616742

About (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-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]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 144616742) has the molecular formula C41H53N5O12S2 and a molecular weight of 872.03 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]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-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]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 144616742
• Molecular Formula: C41H53N5O12S2
• Molecular Weight: 872.03 g/mol
• Exact Mass: 871.31
• IUPAC Name: (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CON(C)C(=O)C1=CN(CCCS(=O)(=O)O)C2(C)N=C(/C=C/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)C2=C1
• InChI: InChI=1S/C41H53N5O12S2/c1-39(2)30-26-29(60(54,55)56)18-19-31(30)45(23-13-9-12-17-37(49)58-46-35(47)20-21-36(46)48)34(39)16-11-8-10-15-33-40(3,4)32-25-28(38(50)43(6)57-7)27-44(41(32,5)42-33)22-14-24-59(51,52)53/h8,10-11,15-16,18-19,25-27H,9,12-14,17,20-24H2,1-7H3,(H,51,52,53)(H,54,55,56)/b11-8+,15-10+,34-16+
• InChIKey: WPXIBJHCRZICKG-QGCZVJARSA-N
• XLogP: 4.82
• TPSA: 220.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.03
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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': 'Sulfonic_acid_2', '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]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-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]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 144616742) is (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-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]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-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]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is CON(C)C(=O)C1=CN(CCCS(=O)(=O)O)C2(C)N=C(/C=C/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)C2=C1.

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

The InChIKey is WPXIBJHCRZICKG-QGCZVJARSA-N. The full InChI is InChI=1S/C41H53N5O12S2/c1-39(2)30-26-29(60(54,55)56)18-19-31(30)45(23-13-9-12-17-37(49)58-46-35(47)20-21-36(46)48)34(39)16-11-8-10-15-33-40(3,4)32-25-28(38(50)43(6)57-7)27-44(41(32,5)42-33)22-14-24-59(51,52)53/h8,10-11,15-16,18-19,25-27H,9,12-14,17,20-24H2,1-7H3,(H,51,52,53)(H,54,55,56)/b11-8+,15-10+,34-16+.

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]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-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]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 872.03 g/mol, XLogP of 4.82, 17 rotatable bonds, 2 hydrogen bond donors, and 13 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]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 144616742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).