(2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one

C16H12N2O2 — CID 6243806

IUPAC(2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one
SMILESCC(=O)N1/C(=C/c2ccncc2)C(=O)c2ccccc21
InChIInChI=1S/C16H12N2O2/c1-11(19)18-14-5-3-2-4-13(14)16(20)15(18)10-12-6-8-17-9-7-12/h2-10H,1H3/b15-10+
InChIKeyPDIAMKMLPGDYGH-XNTDXEJSSA-N
MW264.28 g/mol
LogP2.67
Rot. Bonds1

About (2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one

(2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one (PubChem CID 6243806) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one.

Molecular Properties

Compound Name(2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one
PubChem CID6243806
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name(2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one
SMILESCC(=O)N1/C(=C/c2ccncc2)C(=O)c2ccccc21
InChIInChI=1S/C16H12N2O2/c1-11(19)18-14-5-3-2-4-13(14)16(20)15(18)10-12-6-8-17-9-7-12/h2-10H,1H3/b15-10+
InChIKeyPDIAMKMLPGDYGH-XNTDXEJSSA-N
XLogP2.67
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one?
The IUPAC name of (2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one (CID 6243806) is (2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one.
What is the SMILES notation for (2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one?
The canonical SMILES for (2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one is CC(=O)N1/C(=C/c2ccncc2)C(=O)c2ccccc21.
What is the InChIKey of (2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one?
The InChIKey is PDIAMKMLPGDYGH-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-11(19)18-14-5-3-2-4-13(14)16(20)15(18)10-12-6-8-17-9-7-12/h2-10H,1H3/b15-10+.
What are the key properties of (2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one?
(2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one has a molecular weight of 264.28 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-acetyl-2-(pyridin-4-ylmethylidene)indol-3-one is sourced from PubChem (CID 6243806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).