3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole

C11H9F3IN — CID 154472456

IUPAC3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole
SMILESCc1ccc2c(c1)c(I)cn2CC(F)(F)F
InChIInChI=1S/C11H9F3IN/c1-7-2-3-10-8(4-7)9(15)5-16(10)6-11(12,13)14/h2-5H,6H2,1H3
InChIKeyBQXMVCLPJRQDKY-UHFFFAOYSA-N
MW339.10 g/mol
LogP4.12
Rot. Bonds1

About 3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole

3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole (PubChem CID 154472456) has the molecular formula C11H9F3IN and a molecular weight of 339.10 g/mol. Its IUPAC name is 3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole.

Molecular Properties

Compound Name3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole
PubChem CID154472456
Molecular FormulaC11H9F3IN
Molecular Weight339.10 g/mol
Exact Mass338.97
IUPAC Name3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole
SMILESCc1ccc2c(c1)c(I)cn2CC(F)(F)F
InChIInChI=1S/C11H9F3IN/c1-7-2-3-10-8(4-7)9(15)5-16(10)6-11(12,13)14/h2-5H,6H2,1H3
InChIKeyBQXMVCLPJRQDKY-UHFFFAOYSA-N
XLogP4.12
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.10
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole?
The IUPAC name of 3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole (CID 154472456) is 3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole.
What is the SMILES notation for 3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole?
The canonical SMILES for 3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole is Cc1ccc2c(c1)c(I)cn2CC(F)(F)F.
What is the InChIKey of 3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole?
The InChIKey is BQXMVCLPJRQDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3IN/c1-7-2-3-10-8(4-7)9(15)5-16(10)6-11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole?
3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole has a molecular weight of 339.10 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methyl-1-(2,2,2-trifluoroethyl)indole is sourced from PubChem (CID 154472456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).