2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid

C26H24N2O8S2 — CID 74412290

About 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid

2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 74412290) has the molecular formula C26H24N2O8S2 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 74412290
• Molecular Formula: C26H24N2O8S2
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.10
• IUPAC Name: 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC1(C)C(C=C2C(=O)C(C=C3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)=C2O)=Nc2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C26H24N2O8S2/c1-25(2)17-9-13(37(31,32)33)5-7-19(17)27-21(25)11-15-23(29)16(24(15)30)12-22-26(3,4)18-10-14(38(34,35)36)6-8-20(18)28-22/h5-12,27,29H,1-4H3,(H,31,32,33)(H,34,35,36)
• InChIKey: CZVYJMATCNUAEN-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 170.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid (CID 74412290) is 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid is CC1(C)C(C=C2C(=O)C(C=C3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)=C2O)=Nc2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is CZVYJMATCNUAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O8S2/c1-25(2)17-9-13(37(31,32)33)5-7-19(17)27-21(25)11-15-23(29)16(24(15)30)12-22-26(3,4)18-10-14(38(34,35)36)6-8-20(18)28-22/h5-12,27,29H,1-4H3,(H,31,32,33)(H,34,35,36).

What are the key properties of 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid?

2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 556.62 g/mol, XLogP of 4.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 74412290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).