2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

C43H45N3O4S — CID 59449475

About 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 59449475) has the molecular formula C43H45N3O4S and a molecular weight of 699.92 g/mol. Its IUPAC name is 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
• PubChem CID: 59449475
• Molecular Formula: C43H45N3O4S
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.31
• IUPAC Name: 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
• SMILES: [C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(C)(C)C(=CC2=C([O-])C(=CC4=[N+](CCC)c5ccccc5C4(C)C)C2=O)N3CCCCCC)s1)C(=O)O
• InChI: InChI=1S/C43H45N3O4S/c1-8-10-11-14-22-46-35-19-17-27(36-20-18-28(51-36)24-33(44-7)41(49)50)23-32(35)43(5,6)38(46)26-30-39(47)29(40(30)48)25-37-42(3,4)31-15-12-13-16-34(31)45(37)21-9-2/h12-13,15-20,23-26H,8-11,14,21-22H2,1-6H3,(H-,47,48,49,50)/b33-24-
• InChIKey: LTDGGQBGZYBKNH-GIBOGKFOSA-N
• XLogP: 8.93
• TPSA: 88.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

The IUPAC name of 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (CID 59449475) is 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

The canonical SMILES for 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is [C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(C)(C)C(=CC2=C([O-])C(=CC4=[N+](CCC)c5ccccc5C4(C)C)C2=O)N3CCCCCC)s1)C(=O)O.

What is the InChIKey of 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

The InChIKey is LTDGGQBGZYBKNH-GIBOGKFOSA-N. The full InChI is InChI=1S/C43H45N3O4S/c1-8-10-11-14-22-46-35-19-17-27(36-20-18-28(51-36)24-33(44-7)41(49)50)23-32(35)43(5,6)38(46)26-30-39(47)29(40(30)48)25-37-42(3,4)31-15-12-13-16-34(31)45(37)21-9-2/h12-13,15-20,23-26H,8-11,14,21-22H2,1-6H3,(H-,47,48,49,50)/b33-24-.

What are the key properties of 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 699.92 g/mol, XLogP of 8.93, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[(Z)-2-carboxy-2-isocyanoethenyl]thiophen-2-yl]-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59449475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).