4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid

C25H30N2O6S2 — CID 59381206

About 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid

4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid (PubChem CID 59381206) has the molecular formula C25H30N2O6S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 59381206
• Molecular Formula: C25H30N2O6S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.15
• IUPAC Name: 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C=N/c2ccccc2)C(C)(CCCCS(=O)(=O)O)c2cc(SOOO)ccc21
• InChI: InChI=1S/C25H30N2O6S2/c1-3-27-23-15-14-21(34-33-32-28)19-22(23)25(2,16-8-10-18-35(29,30)31)24(27)13-7-9-17-26-20-11-5-4-6-12-20/h4-7,9,11-15,17,19,28H,3,8,10,16,18H2,1-2H3,(H,29,30,31)/b9-7+,24-13+,26-17+
• InChIKey: PAYHXHMMODVUKU-AHOAXFQSSA-N
• XLogP: 6.11
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid (CID 59381206) is 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid is CCN1/C(=C/C=C/C=N/c2ccccc2)C(C)(CCCCS(=O)(=O)O)c2cc(SOOO)ccc21.

What is the InChIKey of 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid?

The InChIKey is PAYHXHMMODVUKU-AHOAXFQSSA-N. The full InChI is InChI=1S/C25H30N2O6S2/c1-3-27-23-15-14-21(34-33-32-28)19-22(23)25(2,16-8-10-18-35(29,30)31)24(27)13-7-9-17-26-20-11-5-4-6-12-20/h4-7,9,11-15,17,19,28H,3,8,10,16,18H2,1-2H3,(H,29,30,31)/b9-7+,24-13+,26-17+.

What are the key properties of 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid?

4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid has a molecular weight of 518.66 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-1-ethyl-3-methyl-2-[(E)-4-phenyliminobut-2-enylidene]-5-(trioxidanylsulfanyl)indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59381206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).