(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C41H46N5O15S3+ — CID 90145603

About (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 90145603) has the molecular formula C41H46N5O15S3+ and a molecular weight of 945.04 g/mol. Its IUPAC name is (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 90145603
• Molecular Formula: C41H46N5O15S3+
• Molecular Weight: 945.04 g/mol
• Exact Mass: 944.21
• IUPAC Name: (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CON(C)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)c1ccc(C(=O)ON3C(=O)CCC3=O)cc1)C2(C)C
• InChI: InChI=1S/C41H45N5O15S3/c1-40(2)31-23-27(38(49)43(4)60-5)25-44(19-7-21-62(51,52)53)37(31)42-33(40)9-6-10-34-41(3,28-13-11-26(12-14-28)39(50)61-46-35(47)17-18-36(46)48)30-24-29(64(57,58)59)15-16-32(30)45(34)20-8-22-63(54,55)56/h6,9-16,23-25H,7-8,17-22H2,1-5H3,(H2-,51,52,53,54,55,56,57,58,59)/p+1
• InChIKey: BJLKFUVHNIYVEU-UHFFFAOYSA-O
• XLogP: 3.26
• TPSA: 275.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.04
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 90145603) is (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CON(C)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)c1ccc(C(=O)ON3C(=O)CCC3=O)cc1)C2(C)C.

What is the InChIKey of (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is BJLKFUVHNIYVEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H45N5O15S3/c1-40(2)31-23-27(38(49)43(4)60-5)25-44(19-7-21-62(51,52)53)37(31)42-33(40)9-6-10-34-41(3,28-13-11-26(12-14-28)39(50)61-46-35(47)17-18-36(46)48)30-24-29(64(57,58)59)15-16-32(30)45(34)20-8-22-63(54,55)56/h6,9-16,23-25H,7-8,17-22H2,1-5H3,(H2-,51,52,53,54,55,56,57,58,59)/p+1.

What are the key properties of (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 945.04 g/mol, XLogP of 3.26, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 90145603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).