2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid

C38H47N3O7S — CID 145140606

About 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid

2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid (PubChem CID 145140606) has the molecular formula C38H47N3O7S and a molecular weight of 689.87 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid
• PubChem CID: 145140606
• Molecular Formula: C38H47N3O7S
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.31
• IUPAC Name: 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid
• SMILES: CCN1c2ccc(S(=O)(=O)O)cc2C(C)(C)C1/C=C/C=C/C=C1/N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(C)cc2C1(C)C
• InChI: InChI=1S/C38H47N3O7S/c1-7-39-30-20-18-27(49(45,46)47)25-29(30)38(5,6)32(39)14-10-8-11-15-33-37(3,4)28-24-26(2)17-19-31(28)40(33)23-13-9-12-16-36(44)48-41-34(42)21-22-35(41)43/h8,10-11,14-15,17-20,24-25,32H,7,9,12-13,16,21-23H2,1-6H3,(H,45,46,47)/b11-8+,14-10+,33-15+
• InChIKey: BMWPDEQIQKGXKL-YOEZMJSJSA-N
• XLogP: 6.69
• TPSA: 124.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid?

The IUPAC name of 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid (CID 145140606) is 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid?

The canonical SMILES for 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid is CCN1c2ccc(S(=O)(=O)O)cc2C(C)(C)C1/C=C/C=C/C=C1/N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(C)cc2C1(C)C.

What is the InChIKey of 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid?

The InChIKey is BMWPDEQIQKGXKL-YOEZMJSJSA-N. The full InChI is InChI=1S/C38H47N3O7S/c1-7-39-30-20-18-27(49(45,46)47)25-29(30)38(5,6)32(39)14-10-8-11-15-33-37(3,4)28-24-26(2)17-19-31(28)40(33)23-13-9-12-16-36(44)48-41-34(42)21-22-35(41)43/h8,10-11,14-15,17-20,24-25,32H,7,9,12-13,16,21-23H2,1-6H3,(H,45,46,47)/b11-8+,14-10+,33-15+.

What are the key properties of 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid?

2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid has a molecular weight of 689.87 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid is sourced from PubChem (CID 145140606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).