4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

C157H128FN13O15 — CID 159548768

About 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (PubChem CID 159548768) has the molecular formula C157H128FN13O15 and a molecular weight of 2455.82 g/mol. Its IUPAC name is 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.

Molecular Properties

• Compound Name: 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
• PubChem CID: 159548768
• Molecular Formula: C157H128FN13O15
• Molecular Weight: 2455.82 g/mol
• Exact Mass: 2453.96
• IUPAC Name: 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
• SMILES: CN1C(=CC2=C(O)C(=C3C(c4ccccc4)=Nc4ccc(F)cc43)C2=O)C(C)(C)c2ccccc21.COc1ccc2c(c1)C(C)(C)C(C=C1C(=O)C(c3c(-c4ccccc4)n(C)c4ccc(C)cc34)=C1[O-])=[N+]2C.Cn1c(-c2ccccc2)c(C2=C([O-])C(=CC3=[N+](C)c4ccc(C#N)cc4C3(C)C)C2=O)c2ccccc21.Cn1c(-c2ccccc2)c(C2=C([O-])C(=CC3=[N+](C)c4ccc([N+](=O)[O-])cc4C3(C)C)C2=O)c2ccccc21.Cn1c(-c2ccccc2)c(C2=C([O-])C(=CC3=[N+](C)c4ccccc4C3(C)C)C2=O)c2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C33H30N2O3.C32H25N3O2.2C31H25N3O4.C30H23FN2O2/c1-19-12-14-25-22(16-19)28(30(35(25)5)20-10-8-7-9-11-20)29-31(36)23(32(29)37)18-27-33(2,3)24-17-21(38-6)13-15-26(24)34(27)4;1-32(2)23-16-19(18-33)14-15-25(23)34(3)26(32)17-22-30(36)28(31(22)37)27-21-12-8-9-13-24(21)35(4)29(27)20-10-6-5-7-11-20;1-31(2)22-12-8-9-13-24(22)32(3)25(31)17-21-29(35)27(30(21)36)26-20-16-19(34(37)38)14-15-23(20)33(4)28(26)18-10-6-5-7-11-18;1-31(2)22-16-19(34(37)38)14-15-24(22)32(3)25(31)17-21-29(35)27(30(21)36)26-20-12-8-9-13-23(20)33(4)28(26)18-10-6-5-7-11-18;1-30(2)21-11-7-8-12-23(21)33(3)24(30)16-20-28(34)26(29(20)35)25-19-15-18(31)13-14-22(19)32-27(25)17-9-5-4-6-10-17/h7-18H,1-6H3;5-17H,1-4H3;2*5-17H,1-4H3;4-16,34H,1-3H3
• InChIKey: YFZQOESRRYQRJA-UHFFFAOYSA-N
• XLogP: 26.95
• TPSA: 364.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2455.82
LogP ≤ 5	26.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

The IUPAC name of 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (CID 159548768) is 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.

What is the SMILES notation for 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

The canonical SMILES for 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is CN1C(=CC2=C(O)C(=C3C(c4ccccc4)=Nc4ccc(F)cc43)C2=O)C(C)(C)c2ccccc21.COc1ccc2c(c1)C(C)(C)C(C=C1C(=O)C(c3c(-c4ccccc4)n(C)c4ccc(C)cc34)=C1[O-])=[N+]2C.Cn1c(-c2ccccc2)c(C2=C([O-])C(=CC3=[N+](C)c4ccc(C#N)cc4C3(C)C)C2=O)c2ccccc21.Cn1c(-c2ccccc2)c(C2=C([O-])C(=CC3=[N+](C)c4ccc([N+](=O)[O-])cc4C3(C)C)C2=O)c2ccccc21.Cn1c(-c2ccccc2)c(C2=C([O-])C(=CC3=[N+](C)c4ccccc4C3(C)C)C2=O)c2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

The InChIKey is YFZQOESRRYQRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O3.C32H25N3O2.2C31H25N3O4.C30H23FN2O2/c1-19-12-14-25-22(16-19)28(30(35(25)5)20-10-8-7-9-11-20)29-31(36)23(32(29)37)18-27-33(2,3)24-17-21(38-6)13-15-26(24)34(27)4;1-32(2)23-16-19(18-33)14-15-25(23)34(3)26(32)17-22-30(36)28(31(22)37)27-21-12-8-9-13-24(21)35(4)29(27)20-10-6-5-7-11-20;1-31(2)22-12-8-9-13-24(22)32(3)25(31)17-21-29(35)27(30(21)36)26-20-16-19(34(37)38)14-15-23(20)33(4)28(26)18-10-6-5-7-11-18;1-31(2)22-16-19(34(37)38)14-15-24(22)32(3)25(31)17-21-29(35)27(30(21)36)26-20-12-8-9-13-23(20)33(4)28(26)18-10-6-5-7-11-18;1-30(2)21-11-7-8-12-23(21)33(3)24(30)16-20-28(34)26(29(20)35)25-19-15-18(31)13-14-22(19)32-27(25)17-9-5-4-6-10-17/h7-18H,1-6H3;5-17H,1-4H3;2*5-17H,1-4H3;4-16,34H,1-3H3.

What are the key properties of 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate has a molecular weight of 2455.82 g/mol, XLogP of 26.95, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-cyano-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate;2-(1,5-dimethyl-2-phenylindol-3-yl)-4-[(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-(5-fluoro-2-phenylindol-3-ylidene)-3-hydroxy-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one;2-(1-methyl-5-nitro-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate;2-(1-methyl-2-phenylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is sourced from PubChem (CID 159548768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).