2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide

C13H17IN2 — CID 2752150

IUPAC2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide
SMILESC[N+]1(C)CCc2c([nH]c3ccccc23)C1.[I-]
InChIInChI=1S/C13H17N2.HI/c1-15(2)8-7-11-10-5-3-4-6-12(10)14-13(11)9-15;/h3-6,14H,7-9H2,1-2H3;1H/q+1;/p-1
InChIKeyHFHUKHVVCRUOTM-UHFFFAOYSA-M
MW328.20 g/mol
LogP-0.70
Rot. Bonds

About 2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide

2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide (PubChem CID 2752150) has the molecular formula C13H17IN2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide.

Molecular Properties

Compound Name2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide
PubChem CID2752150
Molecular FormulaC13H17IN2
Molecular Weight328.20 g/mol
Exact Mass328.04
IUPAC Name2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide
SMILESC[N+]1(C)CCc2c([nH]c3ccccc23)C1.[I-]
InChIInChI=1S/C13H17N2.HI/c1-15(2)8-7-11-10-5-3-4-6-12(10)14-13(11)9-15;/h3-6,14H,7-9H2,1-2H3;1H/q+1;/p-1
InChIKeyHFHUKHVVCRUOTM-UHFFFAOYSA-M
XLogP-0.70
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide with MolForge

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

Launch Full Analysis

Related Compounds

ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 158166358
molecular hydrogen;1,2,3,4-tetrahydrocyclopenta[b]indole
CID 162302713
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
2,3,4,5,6,11-hexahydro-1H-azocino[4,5-b]indole
CID 15192091
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6931422
2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen
CID 143420706
cyclopropanamine;1,2,3,4-tetrahydrocyclopenta[b]indole;hydrochloride
CID 67693209
3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 177206921
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486
3-amino-6-methyl-3,6,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 155199636
ethane;1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylphosphane
CID 91258224
1H-indole;2,3,4,9-tetrahydro-1H-carbazole
CID 161045949

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide?
The IUPAC name of 2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide (CID 2752150) is 2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide.
What is the SMILES notation for 2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide?
The canonical SMILES for 2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide is C[N+]1(C)CCc2c([nH]c3ccccc23)C1.[I-].
What is the InChIKey of 2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide?
The InChIKey is HFHUKHVVCRUOTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N2.HI/c1-15(2)8-7-11-10-5-3-4-6-12(10)14-13(11)9-15;/h3-6,14H,7-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide?
2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide has a molecular weight of 328.20 g/mol, XLogP of -0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide is sourced from PubChem (CID 2752150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).