(3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one

C16H15N3O — CID 122664974

IUPAC(3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one
SMILESCCCN1C(=O)/C(=C/c2cccnn2)c2ccccc21
InChIInChI=1S/C16H15N3O/c1-2-10-19-15-8-4-3-7-13(15)14(16(19)20)11-12-6-5-9-17-18-12/h3-9,11H,2,10H2,1H3/b14-11+
InChIKeyDHEDOKLNVKCLEI-SDNWHVSQSA-N
MW265.32 g/mol
LogP2.77
Rot. Bonds3

About (3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one

(3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one (PubChem CID 122664974) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is (3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one.

Molecular Properties

Compound Name(3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one
PubChem CID122664974
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name(3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one
SMILESCCCN1C(=O)/C(=C/c2cccnn2)c2ccccc21
InChIInChI=1S/C16H15N3O/c1-2-10-19-15-8-4-3-7-13(15)14(16(19)20)11-12-6-5-9-17-18-12/h3-9,11H,2,10H2,1H3/b14-11+
InChIKeyDHEDOKLNVKCLEI-SDNWHVSQSA-N
XLogP2.77
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.77
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 (3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one?
The IUPAC name of (3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one (CID 122664974) is (3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one.
What is the SMILES notation for (3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one?
The canonical SMILES for (3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one is CCCN1C(=O)/C(=C/c2cccnn2)c2ccccc21.
What is the InChIKey of (3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one?
The InChIKey is DHEDOKLNVKCLEI-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H15N3O/c1-2-10-19-15-8-4-3-7-13(15)14(16(19)20)11-12-6-5-9-17-18-12/h3-9,11H,2,10H2,1H3/b14-11+.
What are the key properties of (3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one?
(3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one has a molecular weight of 265.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one is sourced from PubChem (CID 122664974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).