2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium

C18H15Br2N2+ — CID 171342229

IUPAC2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium
SMILESCn1c2c(c3ccccc31)CC[N+](c1ccc(Br)cc1Br)=C2
InChIInChI=1S/C18H15Br2N2/c1-21-16-5-3-2-4-13(16)14-8-9-22(11-18(14)21)17-7-6-12(19)10-15(17)20/h2-7,10-11H,8-9H2,1H3/q+1
InChIKeyNSOFLDDEIGBZAU-UHFFFAOYSA-N
MW419.14 g/mol
LogP5.02
Rot. Bonds1

About 2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium

2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium (PubChem CID 171342229) has the molecular formula C18H15Br2N2+ and a molecular weight of 419.14 g/mol. Its IUPAC name is 2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium
PubChem CID171342229
Molecular FormulaC18H15Br2N2+
Molecular Weight419.14 g/mol
Exact Mass416.96
IUPAC Name2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium
SMILESCn1c2c(c3ccccc31)CC[N+](c1ccc(Br)cc1Br)=C2
InChIInChI=1S/C18H15Br2N2/c1-21-16-5-3-2-4-13(16)14-8-9-22(11-18(14)21)17-7-6-12(19)10-15(17)20/h2-7,10-11H,8-9H2,1H3/q+1
InChIKeyNSOFLDDEIGBZAU-UHFFFAOYSA-N
XLogP5.02
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.14
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium 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 2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium (CID 171342229) is 2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium is Cn1c2c(c3ccccc31)CC[N+](c1ccc(Br)cc1Br)=C2.
What is the InChIKey of 2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
The InChIKey is NSOFLDDEIGBZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N2/c1-21-16-5-3-2-4-13(16)14-8-9-22(11-18(14)21)17-7-6-12(19)10-15(17)20/h2-7,10-11H,8-9H2,1H3/q+1.
What are the key properties of 2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium has a molecular weight of 419.14 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenyl)-9-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 171342229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).