4-iodo-3H-indole

C8H6IN — CID 147963478

IUPAC4-iodo-3H-indole
SMILESIc1cccc2c1CC=N2
InChIInChI=1S/C8H6IN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,5H,4H2
InChIKeyIPXYVTRJVFNMLX-UHFFFAOYSA-N
MW243.05 g/mol
LogP2.55
Rot. Bonds

About 4-iodo-3H-indole

4-iodo-3H-indole (PubChem CID 147963478) has the molecular formula C8H6IN and a molecular weight of 243.05 g/mol. Its IUPAC name is 4-iodo-3H-indole.

Molecular Properties

Compound Name4-iodo-3H-indole
PubChem CID147963478
Molecular FormulaC8H6IN
Molecular Weight243.05 g/mol
Exact Mass242.95
IUPAC Name4-iodo-3H-indole
SMILESIc1cccc2c1CC=N2
InChIInChI=1S/C8H6IN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,5H,4H2
InChIKeyIPXYVTRJVFNMLX-UHFFFAOYSA-N
XLogP2.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3H-indole?
The IUPAC name of 4-iodo-3H-indole (CID 147963478) is 4-iodo-3H-indole.
What is the SMILES notation for 4-iodo-3H-indole?
The canonical SMILES for 4-iodo-3H-indole is Ic1cccc2c1CC=N2.
What is the InChIKey of 4-iodo-3H-indole?
The InChIKey is IPXYVTRJVFNMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,5H,4H2.
What are the key properties of 4-iodo-3H-indole?
4-iodo-3H-indole has a molecular weight of 243.05 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3H-indole is sourced from PubChem (CID 147963478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).