(2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C40H52N5O15S3+ — CID 129058893

About (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 129058893) has the molecular formula C40H52N5O15S3+ and a molecular weight of 939.08 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 129058893
• Molecular Formula: C40H52N5O15S3+
• Molecular Weight: 939.08 g/mol
• Exact Mass: 938.26
• IUPAC Name: (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CN(OCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)c1cc2c([n+](CCCS(=O)(=O)O)c1)N=C(/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)C2(C)C
• InChI: InChI=1S/C40H51N5O15S3/c1-39(2)30-24-27(38(49)42(5)59-21-8-6-7-14-36(48)60-45-34(46)17-18-35(45)47)26-43(19-10-22-61(50,51)52)37(30)41-32(39)12-9-13-33-40(3,4)29-25-28(63(56,57)58)15-16-31(29)44(33)20-11-23-62(53,54)55/h9,12-13,15-16,24-26H,6-8,10-11,14,17-23H2,1-5H3,(H2-,50,51,52,53,54,55,56,57,58)/p+1
• InChIKey: OQOOSPJRRZTJQO-UHFFFAOYSA-O
• XLogP: 3.55
• TPSA: 275.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.08
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 129058893) is (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CN(OCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)c1cc2c([n+](CCCS(=O)(=O)O)c1)N=C(/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)C2(C)C.

What is the InChIKey of (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is OQOOSPJRRZTJQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H51N5O15S3/c1-39(2)30-24-27(38(49)42(5)59-21-8-6-7-14-36(48)60-45-34(46)17-18-35(45)47)26-43(19-10-22-61(50,51)52)37(30)41-32(39)12-9-13-33-40(3,4)29-25-28(63(56,57)58)15-16-31(29)44(33)20-11-23-62(53,54)55/h9,12-13,15-16,24-26H,6-8,10-11,14,17-23H2,1-5H3,(H2-,50,51,52,53,54,55,56,57,58)/p+1.

What are the key properties of (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 939.08 g/mol, XLogP of 3.55, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 129058893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).