5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one

C14H9IN2O — CID 57038442

IUPAC5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(I)cc2C1=Cc1ccncc1
InChIInChI=1S/C14H9IN2O/c15-10-1-2-13-11(8-10)12(14(18)17-13)7-9-3-5-16-6-4-9/h1-8H,(H,17,18)
InChIKeyLMIDWAANHPMTTJ-UHFFFAOYSA-N
MW348.14 g/mol
LogP3.18
Rot. Bonds1

About 5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one

5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one (PubChem CID 57038442) has the molecular formula C14H9IN2O and a molecular weight of 348.14 g/mol. Its IUPAC name is 5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
PubChem CID57038442
Molecular FormulaC14H9IN2O
Molecular Weight348.14 g/mol
Exact Mass347.98
IUPAC Name5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(I)cc2C1=Cc1ccncc1
InChIInChI=1S/C14H9IN2O/c15-10-1-2-13-11(8-10)12(14(18)17-13)7-9-3-5-16-6-4-9/h1-8H,(H,17,18)
InChIKeyLMIDWAANHPMTTJ-UHFFFAOYSA-N
XLogP3.18
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one?
The IUPAC name of 5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one (CID 57038442) is 5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for 5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for 5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(I)cc2C1=Cc1ccncc1.
What is the InChIKey of 5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one?
The InChIKey is LMIDWAANHPMTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN2O/c15-10-1-2-13-11(8-10)12(14(18)17-13)7-9-3-5-16-6-4-9/h1-8H,(H,17,18).
What are the key properties of 5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one?
5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one has a molecular weight of 348.14 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 57038442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).