3-iodo-1-methylindole

C9H8IN — CID 12839093

IUPAC3-iodo-1-methylindole
SMILESCn1cc(I)c2ccccc21
InChIInChI=1S/C9H8IN/c1-11-6-8(10)7-4-2-3-5-9(7)11/h2-6H,1H3
InChIKeyXGOPNOIIRMKMJR-UHFFFAOYSA-N
MW257.07 g/mol
LogP2.78
Rot. Bonds

About 3-iodo-1-methylindole

3-iodo-1-methylindole (PubChem CID 12839093) has the molecular formula C9H8IN and a molecular weight of 257.07 g/mol. Its IUPAC name is 3-iodo-1-methylindole.

Molecular Properties

Compound Name3-iodo-1-methylindole
PubChem CID12839093
Molecular FormulaC9H8IN
Molecular Weight257.07 g/mol
Exact Mass256.97
IUPAC Name3-iodo-1-methylindole
SMILESCn1cc(I)c2ccccc21
InChIInChI=1S/C9H8IN/c1-11-6-8(10)7-4-2-3-5-9(7)11/h2-6H,1H3
InChIKeyXGOPNOIIRMKMJR-UHFFFAOYSA-N
XLogP2.78
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 52.78
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 3-iodo-1-methylindole?
The IUPAC name of 3-iodo-1-methylindole (CID 12839093) is 3-iodo-1-methylindole.
What is the SMILES notation for 3-iodo-1-methylindole?
The canonical SMILES for 3-iodo-1-methylindole is Cn1cc(I)c2ccccc21.
What is the InChIKey of 3-iodo-1-methylindole?
The InChIKey is XGOPNOIIRMKMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN/c1-11-6-8(10)7-4-2-3-5-9(7)11/h2-6H,1H3.
What are the key properties of 3-iodo-1-methylindole?
3-iodo-1-methylindole has a molecular weight of 257.07 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methylindole is sourced from PubChem (CID 12839093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).