5-iodo-1-methyl-3-pyrimidin-4-ylindole

C13H10IN3 — CID 58221787

IUPAC5-iodo-1-methyl-3-pyrimidin-4-ylindole
SMILESCn1cc(-c2ccncn2)c2cc(I)ccc21
InChIInChI=1S/C13H10IN3/c1-17-7-11(12-4-5-15-8-16-12)10-6-9(14)2-3-13(10)17/h2-8H,1H3
InChIKeyHNHQPSKAQRMADV-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.24
Rot. Bonds1

About 5-iodo-1-methyl-3-pyrimidin-4-ylindole

5-iodo-1-methyl-3-pyrimidin-4-ylindole (PubChem CID 58221787) has the molecular formula C13H10IN3 and a molecular weight of 335.15 g/mol. Its IUPAC name is 5-iodo-1-methyl-3-pyrimidin-4-ylindole.

Molecular Properties

Compound Name5-iodo-1-methyl-3-pyrimidin-4-ylindole
PubChem CID58221787
Molecular FormulaC13H10IN3
Molecular Weight335.15 g/mol
Exact Mass334.99
IUPAC Name5-iodo-1-methyl-3-pyrimidin-4-ylindole
SMILESCn1cc(-c2ccncn2)c2cc(I)ccc21
InChIInChI=1S/C13H10IN3/c1-17-7-11(12-4-5-15-8-16-12)10-6-9(14)2-3-13(10)17/h2-8H,1H3
InChIKeyHNHQPSKAQRMADV-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-methyl-3-pyrimidin-4-ylindole?
The IUPAC name of 5-iodo-1-methyl-3-pyrimidin-4-ylindole (CID 58221787) is 5-iodo-1-methyl-3-pyrimidin-4-ylindole.
What is the SMILES notation for 5-iodo-1-methyl-3-pyrimidin-4-ylindole?
The canonical SMILES for 5-iodo-1-methyl-3-pyrimidin-4-ylindole is Cn1cc(-c2ccncn2)c2cc(I)ccc21.
What is the InChIKey of 5-iodo-1-methyl-3-pyrimidin-4-ylindole?
The InChIKey is HNHQPSKAQRMADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3/c1-17-7-11(12-4-5-15-8-16-12)10-6-9(14)2-3-13(10)17/h2-8H,1H3.
What are the key properties of 5-iodo-1-methyl-3-pyrimidin-4-ylindole?
5-iodo-1-methyl-3-pyrimidin-4-ylindole has a molecular weight of 335.15 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-methyl-3-pyrimidin-4-ylindole is sourced from PubChem (CID 58221787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).