2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium

C17H14BrN2+ — CID 135060687

IUPAC2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
SMILESBrc1ccc([N+]2=Cc3[nH]c4ccccc4c3CC2)cc1
InChIInChI=1S/C17H13BrN2/c18-12-5-7-13(8-6-12)20-10-9-15-14-3-1-2-4-16(14)19-17(15)11-20/h1-8,11H,9-10H2/p+1
InChIKeyYURISQNNAIRPAU-UHFFFAOYSA-O
MW326.22 g/mol
LogP4.25
Rot. Bonds1

About 2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium

2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium (PubChem CID 135060687) has the molecular formula C17H14BrN2+ and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
PubChem CID135060687
Molecular FormulaC17H14BrN2+
Molecular Weight326.22 g/mol
Exact Mass325.03
IUPAC Name2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
SMILESBrc1ccc([N+]2=Cc3[nH]c4ccccc4c3CC2)cc1
InChIInChI=1S/C17H13BrN2/c18-12-5-7-13(8-6-12)20-10-9-15-14-3-1-2-4-16(14)19-17(15)11-20/h1-8,11H,9-10H2/p+1
InChIKeyYURISQNNAIRPAU-UHFFFAOYSA-O
XLogP4.25
TPSA18.80 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
CID 66560100
2-(methoxymethyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium chloride
CID 10083486
9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130
3-bromo-4,9-dihydro-3H-carbazole
CID 66807686
2,5-dihydro-1H-pyrido[4,3-b]indole
CID 68923227
1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164561394
9H-carbazole
CID 66668984
bromomethane;9H-carbazole
CID 67594562
molecular hydrogen;1,2,3,4-tetrahydrocyclopenta[b]indole
CID 162302713
1,2,3,5-tetrahydrocyclopenta[c]quinoline-4-thione
CID 686232
5-(4-bromophenyl)-11H-indolo[3,2-c]isoquinoline
CID 101486334
(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1134278

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium (CID 135060687) is 2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium is Brc1ccc([N+]2=Cc3[nH]c4ccccc4c3CC2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The InChIKey is YURISQNNAIRPAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13BrN2/c18-12-5-7-13(8-6-12)20-10-9-15-14-3-1-2-4-16(14)19-17(15)11-20/h1-8,11H,9-10H2/p+1.
What are the key properties of 2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium has a molecular weight of 326.22 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 135060687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).