(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one

C28H16N4O4 — CID 139422591

IUPAC(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one
SMILESO=C1/C(=C2/C(=O)c3ccccc3N2C(=O)c2ccncc2)N(C(=O)c2ccncc2)c2ccccc21
InChIInChI=1S/C28H16N4O4/c33-25-19-5-1-3-7-21(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/h1-16H/b24-23+
InChIKeyBNUJOJIMEUTZDM-WCWDXBQESA-N
MW472.46 g/mol
LogP4.07
Rot. Bonds2

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

(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one (PubChem CID 139422591) has the molecular formula C28H16N4O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is (2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one.

Molecular Properties

Compound Name(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one
PubChem CID139422591
Molecular FormulaC28H16N4O4
Molecular Weight472.46 g/mol
Exact Mass472.12
IUPAC Name(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one
SMILESO=C1/C(=C2/C(=O)c3ccccc3N2C(=O)c2ccncc2)N(C(=O)c2ccncc2)c2ccccc21
InChIInChI=1S/C28H16N4O4/c33-25-19-5-1-3-7-21(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/h1-16H/b24-23+
InChIKeyBNUJOJIMEUTZDM-WCWDXBQESA-N
XLogP4.07
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one?
The IUPAC name of (2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one (CID 139422591) is (2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one.
What is the SMILES notation for (2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one?
The canonical SMILES for (2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one is O=C1/C(=C2/C(=O)c3ccccc3N2C(=O)c2ccncc2)N(C(=O)c2ccncc2)c2ccccc21.
What is the InChIKey of (2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one?
The InChIKey is BNUJOJIMEUTZDM-WCWDXBQESA-N. The full InChI is InChI=1S/C28H16N4O4/c33-25-19-5-1-3-7-21(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/h1-16H/b24-23+.
What are the key properties of (2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)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 472.46 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one is sourced from PubChem (CID 139422591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).