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

C29H19N4O4+ — CID 139422594

IUPAC(2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one
SMILESC[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccncc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C29H19N4O4/c1-31-16-12-19(13-17-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-10-14-30-15-11-18/h2-17H,1H3/q+1/b25-24+
InChIKeyFFKYQBOJEBVZNQ-OCOZRVBESA-N
MW487.50 g/mol
LogP3.50
Rot. Bonds2

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

(2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one (PubChem CID 139422594) has the molecular formula C29H19N4O4+ and a molecular weight of 487.50 g/mol. Its IUPAC name is (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one.

Molecular Properties

Compound Name(2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one
PubChem CID139422594
Molecular FormulaC29H19N4O4+
Molecular Weight487.50 g/mol
Exact Mass487.14
IUPAC Name(2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one
SMILESC[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccncc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C29H19N4O4/c1-31-16-12-19(13-17-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-10-14-30-15-11-18/h2-17H,1H3/q+1/b25-24+
InChIKeyFFKYQBOJEBVZNQ-OCOZRVBESA-N
XLogP3.50
TPSA91.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one?
The IUPAC name of (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one (CID 139422594) is (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one.
What is the SMILES notation for (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one?
The canonical SMILES for (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one is C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccncc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one?
The InChIKey is FFKYQBOJEBVZNQ-OCOZRVBESA-N. The full InChI is InChI=1S/C29H19N4O4/c1-31-16-12-19(13-17-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-10-14-30-15-11-18/h2-17H,1H3/q+1/b25-24+.
What are the key properties of (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one?
(2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one has a molecular weight of 487.50 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one is sourced from PubChem (CID 139422594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).