(2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one

C90H66N12O12+6 — CID 158800692

About (2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one

(2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one (PubChem CID 158800692) has the molecular formula C90H66N12O12+6 and a molecular weight of 1507.59 g/mol. Its IUPAC name is (2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one.

Molecular Properties

• Compound Name: (2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one
• PubChem CID: 158800692
• Molecular Formula: C90H66N12O12+6
• Molecular Weight: 1507.59 g/mol
• Exact Mass: 1506.49
• IUPAC Name: (2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one
• SMILES: C[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1.C[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1.C[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1
• InChI: InChI=1S/3C30H22N4O4/c3*1-31-15-7-9-19(17-31)29(37)33-23-13-5-3-11-21(23)27(35)25(33)26-28(36)22-12-4-6-14-24(22)34(26)30(38)20-10-8-16-32(2)18-20/h3*3-18H,1-2H3/q3*+2/b3*26-25+
• InChIKey: KROJYAHBYZNHJJ-WOVKMWDYSA-N
• XLogP: 8.80
• TPSA: 247.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.59
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 (2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?

The IUPAC name of (2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one (CID 158800692) is (2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one.

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

The canonical SMILES for (2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one is C[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1.C[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1.C[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1.

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

The InChIKey is KROJYAHBYZNHJJ-WOVKMWDYSA-N. The full InChI is InChI=1S/3C30H22N4O4/c3*1-31-15-7-9-19(17-31)29(37)33-23-13-5-3-11-21(23)27(35)25(33)26-28(36)22-12-4-6-14-24(22)34(26)30(38)20-10-8-16-32(2)18-20/h3*3-18H,1-2H3/q3*+2/b3*26-25+.

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

(2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one has a molecular weight of 1507.59 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one is sourced from PubChem (CID 158800692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).