(3-iodoindol-3-yl)-trimethylazanium

C11H14IN2+ — CID 174515957

IUPAC(3-iodoindol-3-yl)-trimethylazanium
SMILESC[N+](C)(C)C1(I)C=Nc2ccccc21
InChIInChI=1S/C11H14IN2/c1-14(2,3)11(12)8-13-10-7-5-4-6-9(10)11/h4-8H,1-3H3/q+1
InChIKeyDPURXPLDUUEMJN-UHFFFAOYSA-N
MW301.15 g/mol
LogP2.70
Rot. Bonds1

About (3-iodoindol-3-yl)-trimethylazanium

(3-iodoindol-3-yl)-trimethylazanium (PubChem CID 174515957) has the molecular formula C11H14IN2+ and a molecular weight of 301.15 g/mol. Its IUPAC name is (3-iodoindol-3-yl)-trimethylazanium.

Molecular Properties

Compound Name(3-iodoindol-3-yl)-trimethylazanium
PubChem CID174515957
Molecular FormulaC11H14IN2+
Molecular Weight301.15 g/mol
Exact Mass301.02
IUPAC Name(3-iodoindol-3-yl)-trimethylazanium
SMILESC[N+](C)(C)C1(I)C=Nc2ccccc21
InChIInChI=1S/C11H14IN2/c1-14(2,3)11(12)8-13-10-7-5-4-6-9(10)11/h4-8H,1-3H3/q+1
InChIKeyDPURXPLDUUEMJN-UHFFFAOYSA-N
XLogP2.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3-iodoindol-3-yl)-trimethylazanium 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-iodoindol-3-yl)-trimethylazanium?
The IUPAC name of (3-iodoindol-3-yl)-trimethylazanium (CID 174515957) is (3-iodoindol-3-yl)-trimethylazanium.
What is the SMILES notation for (3-iodoindol-3-yl)-trimethylazanium?
The canonical SMILES for (3-iodoindol-3-yl)-trimethylazanium is C[N+](C)(C)C1(I)C=Nc2ccccc21.
What is the InChIKey of (3-iodoindol-3-yl)-trimethylazanium?
The InChIKey is DPURXPLDUUEMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN2/c1-14(2,3)11(12)8-13-10-7-5-4-6-9(10)11/h4-8H,1-3H3/q+1.
What are the key properties of (3-iodoindol-3-yl)-trimethylazanium?
(3-iodoindol-3-yl)-trimethylazanium has a molecular weight of 301.15 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodoindol-3-yl)-trimethylazanium is sourced from PubChem (CID 174515957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).