bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one

C88H60N12O12+4 — CID 157086280

About bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one

bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one (PubChem CID 157086280) has the molecular formula C88H60N12O12+4 and a molecular weight of 1477.52 g/mol. Its IUPAC name is bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one.

Molecular Properties

• Compound Name: bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one
• PubChem CID: 157086280
• Molecular Formula: C88H60N12O12+4
• Molecular Weight: 1477.52 g/mol
• Exact Mass: 1476.44
• IUPAC Name: bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one
• SMILES: C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1.C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1.O=C1/C(=C2/C(=O)c3ccccc3N2C(=O)c2ccncc2)N(C(=O)c2ccncc2)c2ccccc21
• InChI: InChI=1S/2C30H22N4O4.C28H16N4O4/c2*1-31-15-11-19(12-16-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)26-28(36)22-8-4-6-10-24(22)34(26)30(38)20-13-17-32(2)18-14-20;33-25-19-5-1-3-7-21(19)31(27(35)17-9-13-29-14-10-17)23(25)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-11-15-30-16-12-18/h2*3-18H,1-2H3;1-16H/q2*+2;/b2*26-25+;24-23+
• InChIKey: KXGQCXPODKISOC-JUWVJDIMSA-N
• XLogP: 9.94
• TPSA: 265.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.52
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_E(44)', '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 bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one?

The IUPAC name of bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one (CID 157086280) is bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one.

What is the SMILES notation for bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one?

The canonical SMILES for bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one is C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1.C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1.O=C1/C(=C2/C(=O)c3ccccc3N2C(=O)c2ccncc2)N(C(=O)c2ccncc2)c2ccccc21.

What is the InChIKey of bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one?

The InChIKey is KXGQCXPODKISOC-JUWVJDIMSA-N. The full InChI is InChI=1S/2C30H22N4O4.C28H16N4O4/c2*1-31-15-11-19(12-16-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)26-28(36)22-8-4-6-10-24(22)34(26)30(38)20-13-17-32(2)18-14-20;33-25-19-5-1-3-7-21(19)31(27(35)17-9-13-29-14-10-17)23(25)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-11-15-30-16-12-18/h2*3-18H,1-2H3;1-16H/q2*+2;/b2*26-25+;24-23+.

What are the key properties of bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one?

bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one has a molecular weight of 1477.52 g/mol, XLogP of 9.94, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one is sourced from PubChem (CID 157086280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).