(2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid

C41H44N4O9S — CID 25030938

About (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid

(2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 25030938) has the molecular formula C41H44N4O9S and a molecular weight of 768.89 g/mol. Its IUPAC name is (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 25030938
• Molecular Formula: C41H44N4O9S
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.28
• IUPAC Name: (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC1=Nc2cc3c(cc2C1(C)C)N=C(C=C1C(=O)C(/C=C2/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C2(C)C)C1=O)C3(C)C
• InChI: InChI=1S/C41H44N4O9S/c1-22-39(2,3)26-20-30-27(21-29(26)42-22)40(4,5)32(43-30)18-24-37(49)25(38(24)50)19-33-41(6,7)28-17-23(55(51,52)53)12-13-31(28)44(33)16-10-8-9-11-36(48)54-45-34(46)14-15-35(45)47/h12-13,17-21,25H,8-11,14-16H2,1-7H3,(H,51,52,53)/b24-18-,33-19+
• InChIKey: XUSHRMVATTUAAF-VIZQFIOSSA-N
• XLogP: 6.22
• TPSA: 180.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid (CID 25030938) is (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid is CC1=Nc2cc3c(cc2C1(C)C)N=C(C=C1C(=O)C(/C=C2/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C2(C)C)C1=O)C3(C)C.

What is the InChIKey of (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is XUSHRMVATTUAAF-VIZQFIOSSA-N. The full InChI is InChI=1S/C41H44N4O9S/c1-22-39(2,3)26-20-30-27(21-29(26)42-22)40(4,5)32(43-30)18-24-37(49)25(38(24)50)19-33-41(6,7)28-17-23(55(51,52)53)12-13-31(28)44(33)16-10-8-9-11-36(48)54-45-34(46)14-15-35(45)47/h12-13,17-21,25H,8-11,14-16H2,1-7H3,(H,51,52,53)/b24-18-,33-19+.

What are the key properties of (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

(2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 768.89 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 25030938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).